2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid

C29H29ClN4O5 — CID 15356433

IUPAC2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIInChI=1S/C29H29ClN4O5/c1-2-3-11-24-32-26(30)25(29(38)39)34(24)18-20-12-14-21(15-13-20)31-27(35)23(17-19-8-5-4-6-9-19)33-16-7-10-22(33)28(36)37/h4-10,12-16,23H,2-3,11,17-18H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t23-/m0/s1
InChIKeyCNKCJRDFVSHDOR-QHCPKHFHSA-N
MW549.03 g/mol
LogP5.55
Rot. Bonds12

About 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid

2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid (PubChem CID 15356433) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
PubChem CID15356433
Molecular FormulaC29H29ClN4O5
Molecular Weight549.03 g/mol
Exact Mass548.18
IUPAC Name2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIInChI=1S/C29H29ClN4O5/c1-2-3-11-24-32-26(30)25(29(38)39)34(24)18-20-12-14-21(15-13-20)31-27(35)23(17-19-8-5-4-6-9-19)33-16-7-10-22(33)28(36)37/h4-10,12-16,23H,2-3,11,17-18H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t23-/m0/s1
InChIKeyCNKCJRDFVSHDOR-QHCPKHFHSA-N
XLogP5.55
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid (CID 15356433) is 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1.
What is the InChIKey of 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
The InChIKey is CNKCJRDFVSHDOR-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-2-3-11-24-32-26(30)25(29(38)39)34(24)18-20-12-14-21(15-13-20)31-27(35)23(17-19-8-5-4-6-9-19)33-16-7-10-22(33)28(36)37/h4-10,12-16,23H,2-3,11,17-18H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t23-/m0/s1.
What are the key properties of 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid has a molecular weight of 549.03 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid is sourced from PubChem (CID 15356433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).