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CAS 15958-92-6 ARG-PRO-PRO-GLY-PHE-SER-PRO-PHE molecular structure lightbox
CAS RN: 15958-92-6

ARG-PRO-PRO-GLY-PHE-SER-PRO-PHE

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  • Product code: starshine_CAS15958-92-6
  • Purity/Analytical Methods: >99.0%
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15958-92-6 / (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

Standard CAS: 15958-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15958-92-6
Multi CAS
No
Molecular Formula
C44H61N11O10
Molecular Weight
904.000000
Exact Mass
903.460287
SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
VCEHWDBVPZFHAG-POFDKVPJSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
21
H-bond acceptors
11
H-bond donors
9
Molar refractivity
235.91
TPSA
325.28

LogP / Solubility

WLOGP
-2.53
MLOGP
-2.14
XLogP3
-3.3
Consensus LogP
-2.66
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
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)
-10.03

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
8.5

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