methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate

C31H42ClN5O4 — CID 134588632

IUPACmethyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OC)N1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N
InChIInChI=1S/C31H42ClN5O4/c1-5-11-25(37-28(39)31(20-21(2)3,36-29(37)33)23-13-7-6-8-14-23)16-10-17-34-27(38)26(35-30(40)41-4)19-22-12-9-15-24(32)18-22/h6-9,12-15,18,21,25-26H,5,10-11,16-17,19-20H2,1-4H3,(H2,33,36)(H,34,38)(H,35,40)/t25?,26-,31+/m0/s1
InChIKeyJDHBVIBWBIEYCF-GUZQUQQNSA-N
MW584.16 g/mol
LogP4.77
Rot. Bonds14

About methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 134588632) has the molecular formula C31H42ClN5O4 and a molecular weight of 584.16 g/mol. Its IUPAC name is methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID134588632
Molecular FormulaC31H42ClN5O4
Molecular Weight584.16 g/mol
Exact Mass583.29
IUPAC Namemethyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCCCC(CCCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OC)N1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N
InChIInChI=1S/C31H42ClN5O4/c1-5-11-25(37-28(39)31(20-21(2)3,36-29(37)33)23-13-7-6-8-14-23)16-10-17-34-27(38)26(35-30(40)41-4)19-22-12-9-15-24(32)18-22/h6-9,12-15,18,21,25-26H,5,10-11,16-17,19-20H2,1-4H3,(H2,33,36)(H,34,38)(H,35,40)/t25?,26-,31+/m0/s1
InChIKeyJDHBVIBWBIEYCF-GUZQUQQNSA-N
XLogP4.77
TPSA126.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.16
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate (CID 134588632) is methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate is CCCC(CCCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OC)N1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N.
What is the InChIKey of methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is JDHBVIBWBIEYCF-GUZQUQQNSA-N. The full InChI is InChI=1S/C31H42ClN5O4/c1-5-11-25(37-28(39)31(20-21(2)3,36-29(37)33)23-13-7-6-8-14-23)16-10-17-34-27(38)26(35-30(40)41-4)19-22-12-9-15-24(32)18-22/h6-9,12-15,18,21,25-26H,5,10-11,16-17,19-20H2,1-4H3,(H2,33,36)(H,34,38)(H,35,40)/t25?,26-,31+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 584.16 g/mol, XLogP of 4.77, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 134588632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).