(2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide

C31H44ClN5O4 — CID 154964043

About (2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide

(2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide (PubChem CID 154964043) has the molecular formula C31H44ClN5O4 and a molecular weight of 586.18 g/mol. Its IUPAC name is (2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide
• PubChem CID: 154964043
• Molecular Formula: C31H44ClN5O4
• Molecular Weight: 586.18 g/mol
• Exact Mass: 585.31
• IUPAC Name: (2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide
• SMILES: CCC[C@@H](CCCN1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(O)OC
• InChI: InChI=1S/C31H44ClN5O4/c1-5-10-25(34-27(38)26(35-30(40)41-4)19-22-14-16-24(32)17-15-22)13-9-18-37-28(39)31(20-21(2)3,36-29(37)33)23-11-7-6-8-12-23/h6-8,11-12,14-17,21,25-26,30,35,40H,5,9-10,13,18-20H2,1-4H3,(H2,33,36)(H,34,38)/t25-,26-,30?,31+/m0/s1
• InChIKey: BFBJCIUKSYUFHF-RDMYVLJUSA-N
• XLogP: 3.93
• TPSA: 129.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.18
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide?

The IUPAC name of (2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide (CID 154964043) is (2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide is CCC[C@@H](CCCN1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(O)OC.

What is the InChIKey of (2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide?

The InChIKey is BFBJCIUKSYUFHF-RDMYVLJUSA-N. The full InChI is InChI=1S/C31H44ClN5O4/c1-5-10-25(34-27(38)26(35-30(40)41-4)19-22-14-16-24(32)17-15-22)13-9-18-37-28(39)31(20-21(2)3,36-29(37)33)23-11-7-6-8-12-23/h6-8,11-12,14-17,21,25-26,30,35,40H,5,9-10,13,18-20H2,1-4H3,(H2,33,36)(H,34,38)/t25-,26-,30?,31+/m0/s1.

What are the key properties of (2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide?

(2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide has a molecular weight of 586.18 g/mol, XLogP of 3.93, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide is sourced from PubChem (CID 154964043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).