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CAS 108963-69-5 D-Lys(Z)-Pro-Arg-pNA molecular structure lightbox
CAS RN: 108963-69-5

D-Lys(Z)-Pro-Arg-pNA

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  • Product code: starshine_CAS108963-69-5
  • Purity/Analytical Methods: >99.0%
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108963-69-5 / benzyl N-[(5R)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate

D-Lys(Z)-Pro-Arg-pNA | Chromozym Pca | benzyl N-[(5R)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate

Standard CAS: 108963-69-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108963-69-5
Multi CAS
Yes
Molecular Formula
C31H43N9O7
Molecular Weight
653.700000
Exact Mass
653.328545
SMILES
C1C[C@H](N(C1)C(=O)[C@@H](CCCCNC(=O)OCC2=CC=CC=C2)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C31H43N9O7/c32-24(10-4-5-17-36-31(44)47-20-21-8-2-1-3-9-21)29(43)39-19-7-12-26(39)28(42)38-25(11-6-18-35-30(33)34)27(41)37-22-13-15-23(16-14-22)40(45)46/h1-3,8-9,13-16,24-26H,4-7,10-12,17-20,32H2,(H,36,44)(H,37,41)(H,38,42)(H4,33,34,35)/t24-,25+,26+/m1/s1
InChIKey
YWHUQKVJEWMJES-ZNZIZOMTSA-N
Synonyms
D-Lys(Z)-Pro-Arg-pNA Chromozym Pca benzyl N-[(5R)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate orb1679811 HY-P0021

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
17
H-bond acceptors
9
H-bond donors
6
Molar refractivity
174.76
TPSA
250.4

LogP / Solubility

WLOGP
1.49
MLOGP
1.36
XLogP3
0.9
Consensus LogP
1.25
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.18
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)
-5.65

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
5.5

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