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

C30H40ClN5O4 — CID 134588953

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

methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]hexylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 134588953) has the molecular formula C30H40ClN5O4 and a molecular weight of 570.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]hexylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]hexylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 134588953
• Molecular Formula: C30H40ClN5O4
• Molecular Weight: 570.13 g/mol
• Exact Mass: 569.28
• IUPAC Name: methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]hexylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCC(CCCNC(=O)[C@H](Cc1ccccc1Cl)NC(=O)OC)N1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N
• InChI: InChI=1S/C30H40ClN5O4/c1-5-23(36-27(38)30(19-20(2)3,35-28(36)32)22-13-7-6-8-14-22)15-11-17-33-26(37)25(34-29(39)40-4)18-21-12-9-10-16-24(21)31/h6-10,12-14,16,20,23,25H,5,11,15,17-19H2,1-4H3,(H2,32,35)(H,33,37)(H,34,39)/t23?,25-,30+/m0/s1
• InChIKey: BFLBDRYIEWIWCL-SMNWGGJPSA-N
• XLogP: 4.38
• TPSA: 126.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.13
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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]hexylamino]-3-(2-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]hexylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate (CID 134588953) is methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]hexylamino]-3-(2-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]hexylamino]-3-(2-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]hexylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate is CCC(CCCNC(=O)[C@H](Cc1ccccc1Cl)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]hexylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is BFLBDRYIEWIWCL-SMNWGGJPSA-N. The full InChI is InChI=1S/C30H40ClN5O4/c1-5-23(36-27(38)30(19-20(2)3,35-28(36)32)22-13-7-6-8-14-22)15-11-17-33-26(37)25(34-29(39)40-4)18-21-12-9-10-16-24(21)31/h6-10,12-14,16,20,23,25H,5,11,15,17-19H2,1-4H3,(H2,32,35)(H,33,37)(H,34,39)/t23?,25-,30+/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]hexylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]hexylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 570.13 g/mol, XLogP of 4.38, 13 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]hexylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 134588953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).