[1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate

C35H55N7O6 — CID 67831311

About [1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate

[1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate (PubChem CID 67831311) has the molecular formula C35H55N7O6 and a molecular weight of 669.87 g/mol. Its IUPAC name is [1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate.

Molecular Properties

• Compound Name: [1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate
• PubChem CID: 67831311
• Molecular Formula: C35H55N7O6
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.42
• IUPAC Name: [1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate
• SMILES: CNC(=O)N(C)N(C)C(=O)OC(Cc1ccccc1)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(O)CCC(C)C
• InChI: InChI=1S/C35H55N7O6/c1-24(2)17-18-30(43)28(19-25-13-9-7-10-14-25)39-32(44)29(21-27-22-37-23-38-27)40(4)33(45)31(20-26-15-11-8-12-16-26)48-35(47)42(6)41(5)34(46)36-3/h8,11-12,15-16,22-25,28-31,43H,7,9-10,13-14,17-21H2,1-6H3,(H,36,46)(H,37,38)(H,39,44)/t28?,29-,30?,31?/m0/s1
• InChIKey: KOGMWKUWRKSTTA-IISPHUEHSA-N
• XLogP: 3.90
• TPSA: 160.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate?

The IUPAC name of [1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate (CID 67831311) is [1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate.

What is the SMILES notation for [1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate?

The canonical SMILES for [1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate is CNC(=O)N(C)N(C)C(=O)OC(Cc1ccccc1)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(O)CCC(C)C.

What is the InChIKey of [1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate?

The InChIKey is KOGMWKUWRKSTTA-IISPHUEHSA-N. The full InChI is InChI=1S/C35H55N7O6/c1-24(2)17-18-30(43)28(19-25-13-9-7-10-14-25)39-32(44)29(21-27-22-37-23-38-27)40(4)33(45)31(20-26-15-11-8-12-16-26)48-35(47)42(6)41(5)34(46)36-3/h8,11-12,15-16,22-25,28-31,43H,7,9-10,13-14,17-21H2,1-6H3,(H,36,46)(H,37,38)(H,39,44)/t28?,29-,30?,31?/m0/s1.

What are the key properties of [1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate?

[1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate has a molecular weight of 669.87 g/mol, XLogP of 3.90, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-1-[(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[methyl(methylcarbamoyl)amino]carbamate is sourced from PubChem (CID 67831311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).