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

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 Name: 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
• Molecular Formula: C31H33ClN4O5
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.21
• IUPAC Name: 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
• SMILES: CCCCc1nc(Cl)c(CCC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
• InChI: 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
• InChIKey: YLVSNFLPIJCHQR-SANMLTNESA-N
• XLogP: 5.87
• TPSA: 126.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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).