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CAS 1162069-31-9 10,14-Dioxa-2,6,18,22-tetraazatricosanedioic acid, 12-(13,13-dimethyl-5,11-dioxo-2,12-dioxa-6,10-diazatetradec-1-yl)-7,17-dioxo-12-[[(phenylmethoxy)carbonyl]amino]-, 1,23-bis(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 1162069-31-9

10,14-Dioxa-2,6,18,22-tetraazatricosanedioic acid, 12-(13,13-dimethyl-5,11-dioxo-2,12-dioxa-6,10-diazatetradec-1-yl)-7,17-dioxo-12-[[(phenylmethoxy)carbonyl]amino]-, 1,23-bis(1,1-dimethylethyl) ester

  • Product code: SSC-016331
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g, 1000g
  • Available purity: ≥95%
  • Inventory rows with stock: 10
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1162069-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Shanghai Inquiry
0.1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g -- 5 In Stock Shanghai Inquiry
0.25g ≥95% 5 In Stock Hong Kong Inquiry
1g -- 5 In Stock Shenzhen Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
5g -- 5 In Stock Shenzhen Inquiry
5g ≥95% 5 In Stock Beijing Inquiry
10g -- 5 In Stock Shenzhen Inquiry
10g ≥95% 5 In Stock Shenzhen Inquiry
1000g -- 0 Out of Stock Hong Kong Inquiry

1162069-31-9 / benzyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate

MFCD32068479 | 3,3-[[2-(Cbz-amino)-2-[[3-[[3-(Boc-amino)propyl]amino]-3-oxopropoxy]methyl]propane-1,3-diyl]bis(oxy)]bis[N-[3-(Boc-amino)propyl]propanamide] | Benzyl di-tert-butyl (10-(13,13-dimethyl-5,11-dioxo-2,12-dioxa-6,10-diazatetradecyl)-5,15-dioxo-8,12-dioxa-4,16-diazanonadecane-1,10,19-triyl)tricarbamate

Standard CAS: 1162069-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1162069-31-9
Multi CAS
No
Molecular Formula
C45H77N7O14
Molecular Weight
940.100000
Exact Mass
939.552850
SMILES
CC(C)(C)OC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)OC(C)(C)C)(COCCC(=O)NCCCNC(=O)OC(C)(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C45H77N7O14/c1-42(2,3)64-38(56)49-24-13-21-46-35(53)18-27-60-31-45(52-41(59)63-30-34-16-11-10-12-17-34,32-61-28-19-36(54)47-22-14-25-50-39(57)65-43(4,5)6)33-62-29-20-37(55)48-23-15-26-51-40(58)66-44(7,8)9/h10-12,16-17H,13-15,18-33H2,1-9H3,(H,46,53)(H,47,54)(H,48,55)(H,49,56)(H,50,57)(H,51,58)(H,52,59)
InChIKey
NEGMHOPQXWCPBK-UHFFFAOYSA-N
Synonyms
MFCD32068479 3,3-[[2-(Cbz-amino)-2-[[3-[[3-(Boc-amino)propyl]amino]-3-oxopropoxy]methyl]propane-1,3-diyl]bis(oxy)]bis[N-[3-(Boc-amino)propyl]propanamide] Benzyl di-tert-butyl (10-(13,13-dimethyl-5,11-dioxo-2,12-dioxa-6,10-diazatetradecyl)-5,15-dioxo-8,12-dioxa-4,16-diazanonadecane-1,10,19-triyl)tricarbamate 3,3'-[[2-(Cbz-amino)-2-[[3-[[3-(Boc-amino)propyl]amino]-3-oxopropoxy]methyl]propane-1,3-diyl]bis(oxy)]bis[N-[3-(Boc-amino)propyl]propanamide] SCHEMBL10177563

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
30
H-bond acceptors
14
H-bond donors
7
Molar refractivity
244.39
TPSA
268.31

LogP / Solubility

WLOGP
3.96
MLOGP
3.58
XLogP3
1.8
Consensus LogP
3.11
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-10.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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