1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid

C31H33ClN4O5 — CID 15356432

IUPAC1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CCC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIInChI=1S/C31H33ClN4O5/c1-2-3-11-27-34-29(32)24(16-17-28(37)38)36(27)20-22-12-14-23(15-13-22)33-30(39)26(19-21-8-5-4-6-9-21)35-18-7-10-25(35)31(40)41/h4-10,12-15,18,26H,2-3,11,16-17,19-20H2,1H3,(H,33,39)(H,37,38)(H,40,41)/t26-/m0/s1
InChIKeyYLVSNFLPIJCHQR-SANMLTNESA-N
MW577.08 g/mol
LogP5.87
Rot. Bonds14

About 1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid

1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid (PubChem CID 15356432) has the molecular formula C31H33ClN4O5 and a molecular weight of 577.08 g/mol. Its IUPAC name is 1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid
PubChem CID15356432
Molecular FormulaC31H33ClN4O5
Molecular Weight577.08 g/mol
Exact Mass576.21
IUPAC Name1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CCC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIInChI=1S/C31H33ClN4O5/c1-2-3-11-27-34-29(32)24(16-17-28(37)38)36(27)20-22-12-14-23(15-13-22)33-30(39)26(19-21-8-5-4-6-9-21)35-18-7-10-25(35)31(40)41/h4-10,12-15,18,26H,2-3,11,16-17,19-20H2,1H3,(H,33,39)(H,37,38)(H,40,41)/t26-/m0/s1
InChIKeyYLVSNFLPIJCHQR-SANMLTNESA-N
XLogP5.87
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid (CID 15356432) is 1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid is CCCCc1nc(Cl)c(CCC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1.
What is the InChIKey of 1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid?
The InChIKey is YLVSNFLPIJCHQR-SANMLTNESA-N. The full InChI is InChI=1S/C31H33ClN4O5/c1-2-3-11-27-34-29(32)24(16-17-28(37)38)36(27)20-22-12-14-23(15-13-22)33-30(39)26(19-21-8-5-4-6-9-21)35-18-7-10-25(35)31(40)41/h4-10,12-15,18,26H,2-3,11,16-17,19-20H2,1H3,(H,33,39)(H,37,38)(H,40,41)/t26-/m0/s1.
What are the key properties of 1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid?
1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid has a molecular weight of 577.08 g/mol, XLogP of 5.87, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[4-[[2-butyl-5-(2-carboxyethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 15356432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).