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CAS 181477-43-0 L-Isoleucyl-L-methionyl-L-alpha-aspartyl-L-glutaminyl-L-valyl-L-prolyl-L-phenylalanyl-L-seryl-L-valine molecular structure lightbox
CAS RN: 181477-43-0

L-Isoleucyl-L-methionyl-L-alpha-aspartyl-L-glutaminyl-L-valyl-L-prolyl-L-phenylalanyl-L-seryl-L-valine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250205 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS181477-43-0
  • Purity/Analytical Methods: >99.0%
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181477-43-0 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid

Standard CAS: 181477-43-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181477-43-0
Multi CAS
No
Molecular Formula
C47H74N10O14S
Molecular Weight
1035.200000
Exact Mass
1034.510668
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O)N
InChI
InChI=1S/C47H74N10O14S/c1-8-26(6)36(49)45(68)51-29(18-20-72-7)39(62)52-31(22-35(60)61)42(65)50-28(16-17-34(48)59)40(63)55-37(24(2)3)46(69)57-19-12-15-33(57)44(67)53-30(21-27-13-10-9-11-14-27)41(64)54-32(23-58)43(66)56-38(25(4)5)47(70)71/h9-11,13-14,24-26,28-33,36-38,58H,8,12,15-23,49H2,1-7H3,(H2,48,59)(H,50,65)(H,51,68)(H,52,62)(H,53,67)(H,54,64)(H,55,63)(H,56,66)(H,60,61)(H,70,71)/t26-,28-,29-,30-,31-,32-,33-,36-,37-,38-/m0/s1
InChIKey
BDQMCYCLZBSYJZ-BBXCZNCNSA-N

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
31
H-bond acceptors
14
H-bond donors
12
Molar refractivity
263.9
TPSA
387.95

LogP / Solubility

WLOGP
-2.13
MLOGP
-1.77
XLogP3
-2.3
Consensus LogP
-2.07
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.34
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.55

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

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