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CAS 102601-58-1 Z-GLY-GLY-ARG-7-AMINO-4-METHYLCOUMARIN molecular structure lightbox
CAS RN: 102601-58-1

Z-GLY-GLY-ARG-7-AMINO-4-METHYLCOUMARIN

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Batchno.20250226 2mg / 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS102601-58-1
  • Purity/Analytical Methods: >99.0%
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102601-58-1 / benzyl N-[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate;hydrochloride

N-CBZ-Glycyl-glycyl-L-arginine 7-amido-4-methylcoumarin hydrochloride | C28H34ClN7O7 | Z-Gly-Gly-Arg 7-amido-4-methylcoumarin hydrochloride

Standard CAS: 102601-58-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102601-58-1
Multi CAS
Yes
Molecular Formula
C28H34ClN7O7
Molecular Weight
616.100000
Exact Mass
615.220824
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCC3=CC=CC=C3.Cl
InChI
InChI=1S/C28H33N7O7.ClH/c1-17-12-25(38)42-22-13-19(9-10-20(17)22)34-26(39)21(8-5-11-31-27(29)30)35-24(37)15-32-23(36)14-33-28(40)41-16-18-6-3-2-4-7-18;/h2-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1H3,(H,32,36)(H,33,40)(H,34,39)(H,35,37)(H4,29,30,31);1H/t21-;/m0./s1
InChIKey
AYMJBLVMUDFWTM-BOXHHOBZSA-N
Synonyms
N-CBZ-Glycyl-glycyl-L-arginine 7-amido-4-methylcoumarin hydrochloride C28H34ClN7O7 Z-Gly-Gly-Arg 7-amido-4-methylcoumarin hydrochloride SCHEMBL31688057 DTXSID90585114

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
6
Molar refractivity
162.58
TPSA
220.24

LogP / Solubility

WLOGP
1.04
MLOGP
0.97
XLogP3
1.04
Consensus LogP
1.02
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
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)
-5.74

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
4.5

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