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CAS 102679-70-9 N-CBZ-GLY-PRO-ARG P-NITRO-ANILIDE ACETATE SALT molecular structure lightbox
CAS RN: 102679-70-9

N-CBZ-GLY-PRO-ARG P-NITRO-ANILIDE ACETATE SALT

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Batchno.20250824 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS102679-70-9
  • Purity/Analytical Methods: >99.0%
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102679-70-9 / acetic acid;benzyl N-[2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

N-Cbz-Gly-Pro-Arg p-nitro-anilide acetate salt | acetic acid;benzyl N-[2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate | Z-Gly-Pro-Arg-pNA acetate

Standard CAS: 102679-70-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102679-70-9
Multi CAS
Yes
Molecular Formula
C29H38N8O9
Molecular Weight
642.700000
Exact Mass
642.276175
SMILES
CC(=O)O.C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C27H34N8O7.C2H4O2/c28-26(29)30-14-4-8-21(24(37)32-19-10-12-20(13-11-19)35(40)41)33-25(38)22-9-5-15-34(22)23(36)16-31-27(39)42-17-18-6-2-1-3-7-18;1-2(3)4/h1-3,6-7,10-13,21-22H,4-5,8-9,14-17H2,(H,31,39)(H,32,37)(H,33,38)(H4,28,29,30);1H3,(H,3,4)/t21-,22-;/m0./s1
InChIKey
FPMAXHHYPVIJMC-VROPFNGYSA-N
Synonyms
N-Cbz-Gly-Pro-Arg p-nitro-anilide acetate salt acetic acid;benzyl N-[2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate Z-Gly-Pro-Arg-pNA acetate SCHEMBL31076322 DTXSID20745562

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
13
H-bond acceptors
9
H-bond donors
6
Molar refractivity
166.24
TPSA
261.68

LogP / Solubility

WLOGP
1.08
MLOGP
1
XLogP3
1.08
Consensus LogP
1.05
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
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)
-5.87

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
5

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