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

C30H31ClN4O5 — CID 15356431

IUPAC1-[(2S)-1-[4-[[2-butyl-5-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIInChI=1S/C30H31ClN4O5/c1-2-3-11-26-33-28(31)24(18-27(36)37)35(26)19-21-12-14-22(15-13-21)32-29(38)25(17-20-8-5-4-6-9-20)34-16-7-10-23(34)30(39)40/h4-10,12-16,25H,2-3,11,17-19H2,1H3,(H,32,38)(H,36,37)(H,39,40)/t25-/m0/s1
InChIKeyFXJKNRYTYKTBIU-VWLOTQADSA-N
MW563.05 g/mol
LogP5.48
Rot. Bonds13

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

1-[(2S)-1-[4-[[2-butyl-5-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid (PubChem CID 15356431) has the molecular formula C30H31ClN4O5 and a molecular weight of 563.05 g/mol. Its IUPAC name is 1-[(2S)-1-[4-[[2-butyl-5-(carboxymethyl)-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-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid
PubChem CID15356431
Molecular FormulaC30H31ClN4O5
Molecular Weight563.05 g/mol
Exact Mass562.20
IUPAC Name1-[(2S)-1-[4-[[2-butyl-5-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1
InChIInChI=1S/C30H31ClN4O5/c1-2-3-11-26-33-28(31)24(18-27(36)37)35(26)19-21-12-14-22(15-13-21)32-29(38)25(17-20-8-5-4-6-9-20)34-16-7-10-23(34)30(39)40/h4-10,12-16,25H,2-3,11,17-19H2,1H3,(H,32,38)(H,36,37)(H,39,40)/t25-/m0/s1
InChIKeyFXJKNRYTYKTBIU-VWLOTQADSA-N
XLogP5.48
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.05
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-[[2-butyl-5-(carboxymethyl)-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-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid (CID 15356431) is 1-[(2S)-1-[4-[[2-butyl-5-(carboxymethyl)-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-(carboxymethyl)-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-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid is CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1.
What is the InChIKey of 1-[(2S)-1-[4-[[2-butyl-5-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid?
The InChIKey is FXJKNRYTYKTBIU-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31ClN4O5/c1-2-3-11-26-33-28(31)24(18-27(36)37)35(26)19-21-12-14-22(15-13-21)32-29(38)25(17-20-8-5-4-6-9-20)34-16-7-10-23(34)30(39)40/h4-10,12-16,25H,2-3,11,17-19H2,1H3,(H,32,38)(H,36,37)(H,39,40)/t25-/m0/s1.
What are the key properties of 1-[(2S)-1-[4-[[2-butyl-5-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid?
1-[(2S)-1-[4-[[2-butyl-5-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid has a molecular weight of 563.05 g/mol, XLogP of 5.48, 13 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-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 15356431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).