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

C29H30N4O5 — CID 15356436

IUPAC2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1ncc(C(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIInChI=1S/C29H30N4O5/c1-2-3-11-26-30-18-25(29(37)38)33(26)19-21-12-14-22(15-13-21)31-27(34)24(17-20-8-5-4-6-9-20)32-16-7-10-23(32)28(35)36/h4-10,12-16,18,24H,2-3,11,17,19H2,1H3,(H,31,34)(H,35,36)(H,37,38)/t24-/m0/s1
InChIKeyGRBUICWYQXVYKZ-DEOSSOPVSA-N
MW514.58 g/mol
LogP4.89
Rot. Bonds12

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

2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 15356436) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID15356436
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Name2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1ncc(C(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIInChI=1S/C29H30N4O5/c1-2-3-11-26-30-18-25(29(37)38)33(26)19-21-12-14-22(15-13-21)31-27(34)24(17-20-8-5-4-6-9-20)32-16-7-10-23(32)28(35)36/h4-10,12-16,18,24H,2-3,11,17,19H2,1H3,(H,31,34)(H,35,36)(H,37,38)/t24-/m0/s1
InChIKeyGRBUICWYQXVYKZ-DEOSSOPVSA-N
XLogP4.89
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.89
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]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid (CID 15356436) is 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1ncc(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]imidazole-4-carboxylic acid?
The InChIKey is GRBUICWYQXVYKZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-2-3-11-26-30-18-25(29(37)38)33(26)19-21-12-14-22(15-13-21)31-27(34)24(17-20-8-5-4-6-9-20)32-16-7-10-23(32)28(35)36/h4-10,12-16,18,24H,2-3,11,17,19H2,1H3,(H,31,34)(H,35,36)(H,37,38)/t24-/m0/s1.
What are the key properties of 2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid?
2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 514.58 g/mol, XLogP of 4.89, 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]imidazole-4-carboxylic acid is sourced from PubChem (CID 15356436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).