[(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate

C36H57N7O6 — CID 14653679

About [(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate

[(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate (PubChem CID 14653679) has the molecular formula C36H57N7O6 and a molecular weight of 683.90 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate
• PubChem CID: 14653679
• Molecular Formula: C36H57N7O6
• Molecular Weight: 683.90 g/mol
• Exact Mass: 683.44
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate
• SMILES: CC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)OC(=O)N(C)N(C)C(=O)N(C)C
• InChI: InChI=1S/C36H57N7O6/c1-25(2)18-19-31(44)29(20-26-14-10-8-11-15-26)39-33(45)30(22-28-23-37-24-38-28)41(5)34(46)32(21-27-16-12-9-13-17-27)49-36(48)43(7)42(6)35(47)40(3)4/h9,12-13,16-17,23-26,29-32,44H,8,10-11,14-15,18-22H2,1-7H3,(H,37,38)(H,39,45)/t29-,30-,31-,32-/m0/s1
• InChIKey: RSJQKNHNKXIVSU-YDPTYEFTSA-N
• XLogP: 4.24
• TPSA: 151.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.90
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
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 [(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate?

The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate (CID 14653679) is [(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate is CC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)OC(=O)N(C)N(C)C(=O)N(C)C.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate?

The InChIKey is RSJQKNHNKXIVSU-YDPTYEFTSA-N. The full InChI is InChI=1S/C36H57N7O6/c1-25(2)18-19-31(44)29(20-26-14-10-8-11-15-26)39-33(45)30(22-28-23-37-24-38-28)41(5)34(46)32(21-27-16-12-9-13-17-27)49-36(48)43(7)42(6)35(47)40(3)4/h9,12-13,16-17,23-26,29-32,44H,8,10-11,14-15,18-22H2,1-7H3,(H,37,38)(H,39,45)/t29-,30-,31-,32-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate?

[(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate has a molecular weight of 683.90 g/mol, XLogP of 4.24, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(2S,3S)-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-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate is sourced from PubChem (CID 14653679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).