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CAS 219137-97-0 AC-VEID-AMC molecular structure lightbox
CAS RN: 219137-97-0

AC-VEID-AMC

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260226 1mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS219137-97-0
  • Purity/Analytical Methods: >99.0%
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219137-97-0 / (4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 219137-97-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219137-97-0
Multi CAS
No
Molecular Formula
C32H43N5O11
Molecular Weight
673.700000
Exact Mass
673.295907
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C32H43N5O11/c1-7-16(4)28(37-29(44)21(10-11-24(39)40)35-31(46)27(15(2)3)33-18(6)38)32(47)36-22(14-25(41)42)30(45)34-19-8-9-20-17(5)12-26(43)48-23(20)13-19/h8-9,12-13,15-16,21-22,27-28H,7,10-11,14H2,1-6H3,(H,33,38)(H,34,45)(H,35,46)(H,36,47)(H,37,44)(H,39,40)(H,41,42)/t16-,21-,22-,27-,28-/m0/s1
InChIKey
QMXIJZDGCJEANV-LFZGUJIPSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
17
H-bond acceptors
9
H-bond donors
7
Molar refractivity
172.66
TPSA
250.31

LogP / Solubility

WLOGP
1.04
MLOGP
0.97
XLogP3
0.9
Consensus LogP
0.97
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.94
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
No
Log Kp (skin permeation)
-6.09

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
6.5

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