methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate

C31H42ClN5O4 — CID 146224016

IUPACmethyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)Cc1cccc(Cl)c1)[C@H](CCCN1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N)C(C)C
InChIInChI=1S/C31H42ClN5O4/c1-20(2)19-31(23-12-7-6-8-13-23)28(39)36(29(34)35-31)16-10-15-26(21(3)4)37(30(40)41-5)27(38)25(33)18-22-11-9-14-24(32)17-22/h6-9,11-14,17,20-21,25-26H,10,15-16,18-19,33H2,1-5H3,(H2,34,35)/t25-,26+,31+/m0/s1
InChIKeyYXLGBQVYZOEXGO-ADRXYBOHSA-N
MW584.16 g/mol
LogP4.71
Rot. Bonds12

About methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate

methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate (PubChem CID 146224016) has the molecular formula C31H42ClN5O4 and a molecular weight of 584.16 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate
PubChem CID146224016
Molecular FormulaC31H42ClN5O4
Molecular Weight584.16 g/mol
Exact Mass583.29
IUPAC Namemethyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)Cc1cccc(Cl)c1)[C@H](CCCN1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N)C(C)C
InChIInChI=1S/C31H42ClN5O4/c1-20(2)19-31(23-12-7-6-8-13-23)28(39)36(29(34)35-31)16-10-15-26(21(3)4)37(30(40)41-5)27(38)25(33)18-22-11-9-14-24(32)17-22/h6-9,11-14,17,20-21,25-26H,10,15-16,18-19,33H2,1-5H3,(H2,34,35)/t25-,26+,31+/m0/s1
InChIKeyYXLGBQVYZOEXGO-ADRXYBOHSA-N
XLogP4.71
TPSA131.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.16
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate?
The IUPAC name of methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate (CID 146224016) is methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate is COC(=O)N(C(=O)[C@@H](N)Cc1cccc(Cl)c1)[C@H](CCCN1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N)C(C)C.
What is the InChIKey of methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate?
The InChIKey is YXLGBQVYZOEXGO-ADRXYBOHSA-N. The full InChI is InChI=1S/C31H42ClN5O4/c1-20(2)19-31(23-12-7-6-8-13-23)28(39)36(29(34)35-31)16-10-15-26(21(3)4)37(30(40)41-5)27(38)25(33)18-22-11-9-14-24(32)17-22/h6-9,11-14,17,20-21,25-26H,10,15-16,18-19,33H2,1-5H3,(H2,34,35)/t25-,26+,31+/m0/s1.
What are the key properties of methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate?
methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate has a molecular weight of 584.16 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate is sourced from PubChem (CID 146224016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).