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

C31H40ClN5O4 — CID 146001202

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

methyl N-[(2S)-1-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 146001202) has the molecular formula C31H40ClN5O4 and a molecular weight of 582.15 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 146001202
• Molecular Formula: C31H40ClN5O4
• Molecular Weight: 582.15 g/mol
• Exact Mass: 581.28
• IUPAC Name: methyl N-[(2S)-1-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N[C@H](CCCN1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N)C1CC1
• InChI: InChI=1S/C31H40ClN5O4/c1-20(2)19-31(23-11-5-4-6-12-23)28(39)37(29(33)36-31)17-9-14-25(21-15-16-21)34-27(38)26(35-30(40)41-3)18-22-10-7-8-13-24(22)32/h4-8,10-13,20-21,25-26H,9,14-19H2,1-3H3,(H2,33,36)(H,34,38)(H,35,40)/t25-,26+,31-/m1/s1
• InChIKey: VRCZQKLPFFXROL-BIWUZHOCSA-N
• XLogP: 4.38
• TPSA: 126.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.15
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate (CID 146001202) is methyl N-[(2S)-1-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N[C@H](CCCN1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N)C1CC1.

What is the InChIKey of methyl N-[(2S)-1-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is VRCZQKLPFFXROL-BIWUZHOCSA-N. The full InChI is InChI=1S/C31H40ClN5O4/c1-20(2)19-31(23-11-5-4-6-12-23)28(39)37(29(33)36-31)17-9-14-25(21-15-16-21)34-27(38)26(35-30(40)41-3)18-22-10-7-8-13-24(22)32/h4-8,10-13,20-21,25-26H,9,14-19H2,1-3H3,(H2,33,36)(H,34,38)(H,35,40)/t25-,26+,31-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 582.15 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-[[(1R)-4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylbutyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 146001202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).