methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate

C32H35ClN4O5 — CID 15356434

IUPACmethyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate
SMILESCCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)OC)cc1
InChIInChI=1S/C32H35ClN4O5/c1-4-5-13-28-35-30(33)26(20-29(38)41-2)37(28)21-23-14-16-24(17-15-23)34-31(39)27(19-22-10-7-6-8-11-22)36-18-9-12-25(36)32(40)42-3/h6-12,14-18,27H,4-5,13,19-21H2,1-3H3,(H,34,39)/t27-/m0/s1
InChIKeyVROUXBLTKHQZIA-MHZLTWQESA-N
MW591.11 g/mol
LogP5.65
Rot. Bonds13

About methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate

methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate (PubChem CID 15356434) has the molecular formula C32H35ClN4O5 and a molecular weight of 591.11 g/mol. Its IUPAC name is methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate
PubChem CID15356434
Molecular FormulaC32H35ClN4O5
Molecular Weight591.11 g/mol
Exact Mass590.23
IUPAC Namemethyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate
SMILESCCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)OC)cc1
InChIInChI=1S/C32H35ClN4O5/c1-4-5-13-28-35-30(33)26(20-29(38)41-2)37(28)21-23-14-16-24(17-15-23)34-31(39)27(19-22-10-7-6-8-11-22)36-18-9-12-25(36)32(40)42-3/h6-12,14-18,27H,4-5,13,19-21H2,1-3H3,(H,34,39)/t27-/m0/s1
InChIKeyVROUXBLTKHQZIA-MHZLTWQESA-N
XLogP5.65
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.11
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate (CID 15356434) is methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate is CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)OC)cc1.
What is the InChIKey of methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate?
The InChIKey is VROUXBLTKHQZIA-MHZLTWQESA-N. The full InChI is InChI=1S/C32H35ClN4O5/c1-4-5-13-28-35-30(33)26(20-29(38)41-2)37(28)21-23-14-16-24(17-15-23)34-31(39)27(19-22-10-7-6-8-11-22)36-18-9-12-25(36)32(40)42-3/h6-12,14-18,27H,4-5,13,19-21H2,1-3H3,(H,34,39)/t27-/m0/s1.
What are the key properties of methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate?
methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate has a molecular weight of 591.11 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 15356434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).