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CAS 216757-29-8 AC-IEPD-PNA molecular structure lightbox
CAS RN: 216757-29-8

AC-IEPD-PNA

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  • Product code: starshine_CAS216757-29-8
  • Purity/Analytical Methods: >99.0%
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216757-29-8 / (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[(2S)-2-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

Standard CAS: 216757-29-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216757-29-8
Multi CAS
No
Molecular Formula
C28H38N6O11
Molecular Weight
634.600000
Exact Mass
634.259856
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C28H38N6O11/c1-4-15(2)24(29-16(3)35)27(42)31-19(11-12-22(36)37)28(43)33-13-5-6-21(33)26(41)32-20(14-23(38)39)25(40)30-17-7-9-18(10-8-17)34(44)45/h7-10,15,19-21,24H,4-6,11-14H2,1-3H3,(H,29,35)(H,30,40)(H,31,42)(H,32,41)(H,36,37)(H,38,39)/t15-,19-,20-,21-,24-/m0/s1
InChIKey
YXEIIOVAGGAMCZ-NYMCBPKFSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
6
Molar refractivity
156.5
TPSA
254.45

LogP / Solubility

WLOGP
0.38
MLOGP
0.39
XLogP3
0.2
Consensus LogP
0.32
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
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)
-6.32

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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