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

C29H34ClFN2O5S — CID 123172128

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

3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid (PubChem CID 123172128) has the molecular formula C29H34ClFN2O5S and a molecular weight of 577.12 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid
• PubChem CID: 123172128
• Molecular Formula: C29H34ClFN2O5S
• Molecular Weight: 577.12 g/mol
• Exact Mass: 576.19
• IUPAC Name: 3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid
• SMILES: COc1cc(CN(CC2CCCC2)C(CC(=O)O)c2ccc(Cl)c(F)c2)ccc1SCCn1c(O)ccc1O
• InChI: InChI=1S/C29H34ClFN2O5S/c1-38-25-14-20(6-9-26(25)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/h6-11,14-15,19,24,34-35H,2-5,12-13,16-18H2,1H3,(H,36,37)
• InChIKey: NSQAIDDLXIIAFU-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 95.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.12
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid?

The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid (CID 123172128) is 3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid.

What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid?

The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid is COc1cc(CN(CC2CCCC2)C(CC(=O)O)c2ccc(Cl)c(F)c2)ccc1SCCn1c(O)ccc1O.

What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid?

The InChIKey is NSQAIDDLXIIAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN2O5S/c1-38-25-14-20(6-9-26(25)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/h6-11,14-15,19,24,34-35H,2-5,12-13,16-18H2,1H3,(H,36,37).

What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid?

3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid has a molecular weight of 577.12 g/mol, XLogP of 6.70, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 123172128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).