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CAS 102029-74-3 H-TYR-PRO-PHE-VAL-GLU-PRO-ILE-OH molecular structure lightbox
CAS RN: 102029-74-3

H-TYR-PRO-PHE-VAL-GLU-PRO-ILE-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260522 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS102029-74-3
  • Purity/Analytical Methods: >99.0%
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102029-74-3 / 2-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

DTXSID50403148 | Tyrosylprolylphenylalanylvalyl-alpha-glutamylprolylisoleucine | RefChem:386813

Standard CAS: 102029-74-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102029-74-3
Multi CAS
Yes
Molecular Formula
C44H61N7O11
Molecular Weight
864.000000
Exact Mass
863.442906
SMILES
CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62)
InChIKey
ADBHAJDGVKLXHK-UHFFFAOYSA-N
Synonyms
DTXSID50403148 Tyrosylprolylphenylalanylvalyl-alpha-glutamylprolylisoleucine RefChem:386813 DTXCID70354002 H-Tyr-Pro-Phe-Val-Glu-Pro-Ile-OH

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
21
H-bond acceptors
10
H-bond donors
8
Molar refractivity
225.92
TPSA
277.87

LogP / Solubility

WLOGP
1.08
MLOGP
1.03
XLogP3
0.7
Consensus LogP
0.94
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.69
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)
-7.23

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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