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CAS 16875-11-9 PRO-PRO-GLY-PHE-SER-PRO-PHE-ARG molecular structure lightbox
CAS RN: 16875-11-9

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

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  • Product code: starshine_CAS16875-11-9
  • Purity/Analytical Methods: >99.0%
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16875-11-9 / (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid

Standard CAS: 16875-11-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16875-11-9
Multi CAS
No
Molecular Formula
C44H61N11O10
Molecular Weight
904.000000
Exact Mass
903.460287
SMILES
C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=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)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C44H61N11O10/c45-44(46)48-20-8-16-30(43(64)65)51-38(59)32(24-28-13-5-2-6-14-28)52-40(61)35-18-10-22-55(35)42(63)33(26-56)53-37(58)31(23-27-11-3-1-4-12-27)50-36(57)25-49-39(60)34-17-9-21-54(34)41(62)29-15-7-19-47-29/h1-6,11-14,29-35,47,56H,7-10,15-26H2,(H,49,60)(H,50,57)(H,51,59)(H,52,61)(H,53,58)(H,64,65)(H4,45,46,48)
InChIKey
ZZHVXIPXTCBVBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
22
H-bond acceptors
11
H-bond donors
10
Molar refractivity
236.15
TPSA
320.08

LogP / Solubility

WLOGP
-2.61
MLOGP
-2.21
XLogP3
-3
Consensus LogP
-2.61
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
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)
-10.09

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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