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CAS 125708-06-7 L-Tryptophan, L-valylglycyl-L-seryl-1-[(R)-carboxy[(5-oxo-L-prolyl-L-prolyl-L-tyrosyl)amino]methyl]-, (41→1)-lactam molecular structure lightbox
CAS RN: 125708-06-7

L-Tryptophan, L-valylglycyl-L-seryl-1-[(R)-carboxy[(5-oxo-L-prolyl-L-prolyl-L-tyrosyl)amino]methyl]-, (41→1)-lactam

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Batchno.20250701 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS125708-06-7
  • Purity/Analytical Methods: >99.0%
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125708-06-7 / 11-(hydroxymethyl)-2-[[3-(4-hydroxyphenyl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

Standard CAS: 125708-06-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125708-06-7
Multi CAS
No
Molecular Formula
C42H51N9O12
Molecular Weight
873.900000
Exact Mass
873.365718
SMILES
CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C5CCC(=O)N5)C6=CC=CC=C26)C(=O)O)CO
InChI
InChI=1S/C42H51N9O12/c1-21(2)34-39(59)43-18-33(55)45-29(20-52)37(57)47-28(42(62)63)17-23-19-51(30-7-4-3-6-25(23)30)35(40(60)48-34)49-36(56)27(16-22-9-11-24(53)12-10-22)46-38(58)31-8-5-15-50(31)41(61)26-13-14-32(54)44-26/h3-4,6-7,9-12,19,21,26-29,31,34-35,52-53H,5,8,13-18,20H2,1-2H3,(H,43,59)(H,44,54)(H,45,55)(H,46,58)(H,47,57)(H,48,60)(H,49,56)(H,62,63)
InChIKey
IPOLXDNCMOVXCP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
15
Fraction Csp3
0.45
Rotatable bonds
10
H-bond acceptors
12
H-bond donors
10
Molar refractivity
220.82
TPSA
306.7

LogP / Solubility

WLOGP
-2.18
MLOGP
-1.84
XLogP3
0.3
Consensus LogP
-1.24
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
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)
-9.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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