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CAS 1807521-06-7 {2-[(4-{[Bis-(2-tert-butoxycarbonylamino-ethyl)-amino]-methyl}-benzyl)-(2-tert-butoxycarbonylamino-ethyl)-amino]-ethyl}-carbamic acid tert-butyl ester molecular structure lightbox
CAS RN: 1807521-06-7

{2-[(4-{[Bis-(2-tert-butoxycarbonylamino-ethyl)-amino]-methyl}-benzyl)-(2-tert-butoxycarbonylamino-ethyl)-amino]-ethyl}-carbamic acid tert-butyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1807521-06-7
  • Purity/Analytical Methods: >99.0%
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1807521-06-7 / tert-butyl N-[2-[[4-[[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate

Standard CAS: 1807521-06-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1807521-06-7
Multi CAS
No
Molecular Formula
C36H64N6O8
Molecular Weight
708.900000
Exact Mass
708.478563
SMILES
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)CC1=CC=C(C=C1)CN(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C
InChI
InChI=1S/C36H64N6O8/c1-33(2,3)47-29(43)37-17-21-41(22-18-38-30(44)48-34(4,5)6)25-27-13-15-28(16-14-27)26-42(23-19-39-31(45)49-35(7,8)9)24-20-40-32(46)50-36(10,11)12/h13-16H,17-26H2,1-12H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKey
CUDDHCKPZHRECU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
16
H-bond acceptors
10
H-bond donors
4
Molar refractivity
193.94
TPSA
159.8

LogP / Solubility

WLOGP
5.39
MLOGP
4.8
XLogP3
4.4
Consensus LogP
4.86
Log S (ESOL)
-6.66
Class (ESOL)
Insoluble
Log S (Ali)
-9.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.66
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)
-3.22

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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