(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid

C29H34ClFN2O6 — CID 90066098

IUPAC(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid
SMILESCOc1cc(CN(CC2CCCC2)[C@@H](CC(=O)O)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C29H34ClFN2O6/c1-38-26-14-20(6-9-25(26)39-13-12-33-27(34)10-11-28(33)35)18-32(17-19-4-2-3-5-19)24(16-29(36)37)21-7-8-22(30)23(31)15-21/h6-9,14-15,19,24H,2-5,10-13,16-18H2,1H3,(H,36,37)/t24-/m0/s1
InChIKeyLXOTZCOUDJLRKL-DEOSSOPVSA-N
MW561.05 g/mol
LogP5.22
Rot. Bonds13

About (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid

(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid (PubChem CID 90066098) has the molecular formula C29H34ClFN2O6 and a molecular weight of 561.05 g/mol. Its IUPAC name is (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid
PubChem CID90066098
Molecular FormulaC29H34ClFN2O6
Molecular Weight561.05 g/mol
Exact Mass560.21
IUPAC Name(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid
SMILESCOc1cc(CN(CC2CCCC2)[C@@H](CC(=O)O)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C29H34ClFN2O6/c1-38-26-14-20(6-9-25(26)39-13-12-33-27(34)10-11-28(33)35)18-32(17-19-4-2-3-5-19)24(16-29(36)37)21-7-8-22(30)23(31)15-21/h6-9,14-15,19,24H,2-5,10-13,16-18H2,1H3,(H,36,37)/t24-/m0/s1
InChIKeyLXOTZCOUDJLRKL-DEOSSOPVSA-N
XLogP5.22
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.05
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid (CID 90066098) is (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid is COc1cc(CN(CC2CCCC2)[C@@H](CC(=O)O)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O.
What is the InChIKey of (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid?
The InChIKey is LXOTZCOUDJLRKL-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34ClFN2O6/c1-38-26-14-20(6-9-25(26)39-13-12-33-27(34)10-11-28(33)35)18-32(17-19-4-2-3-5-19)24(16-29(36)37)21-7-8-22(30)23(31)15-21/h6-9,14-15,19,24H,2-5,10-13,16-18H2,1H3,(H,36,37)/t24-/m0/s1.
What are the key properties of (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid?
(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid has a molecular weight of 561.05 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 90066098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).