CAS RN: 219138-21-3
AC-IETD-PNA
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8 package records5 with current stock2 grade groups
- Product code: starshine_CAS219138-21-3
- Purity/Analytical Methods: >99.0%
219138-21-3 / (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Basic Information
CAS
219138-21-3
Multi CAS
No
Molecular Formula
C27H38N6O12
Molecular Weight
638.600000
Exact Mass
638.254771
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C27H38N6O12/c1-5-13(2)22(28-15(4)35)26(42)30-18(10-11-20(36)37)24(40)32-23(14(3)34)27(43)31-19(12-21(38)39)25(41)29-16-6-8-17(9-7-16)33(44)45/h6-9,13-14,18-19,22-23,34H,5,10-12H2,1-4H3,(H,28,35)(H,29,41)(H,30,42)(H,31,43)(H,32,40)(H,36,37)(H,38,39)/t13-,14+,18-,19-,22-,23-/m0/s1
InChIKey
FHURKTIGZAIQGR-BQCLNCLCSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
8
Molar refractivity
155.38
TPSA
283.47
LogP / Solubility
WLOGP
-0.74
MLOGP
-0.6
XLogP3
-0.8
Consensus LogP
-0.71
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble
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)
-7.14
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
7
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