[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] 3-oxopiperidine-1-carboxylate

C36H53N5O6 — CID 67831323

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] 3-oxopiperidine-1-carboxylate

[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] 3-oxopiperidine-1-carboxylate (PubChem CID 67831323) has the molecular formula C36H53N5O6 and a molecular weight of 651.85 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] 3-oxopiperidine-1-carboxylate.

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] 3-oxopiperidine-1-carboxylate
• PubChem CID: 67831323
• Molecular Formula: C36H53N5O6
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.40
• 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] 3-oxopiperidine-1-carboxylate
• SMILES: CC(C)CCC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)OC(=O)N1CCCC(=O)C1
• InChI: InChI=1S/C36H53N5O6/c1-25(2)16-17-32(43)30(19-26-11-6-4-7-12-26)39-34(44)31(21-28-22-37-24-38-28)40(3)35(45)33(20-27-13-8-5-9-14-27)47-36(46)41-18-10-15-29(42)23-41/h5,8-9,13-14,22,24-26,30-33,43H,4,6-7,10-12,15-21,23H2,1-3H3,(H,37,38)(H,39,44)/t30?,31-,32?,33?/m0/s1
• InChIKey: FRBPJBBLGBZKQT-WNXYDGTBSA-N
• XLogP: 4.44
• TPSA: 144.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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] 3-oxopiperidine-1-carboxylate?

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] 3-oxopiperidine-1-carboxylate (CID 67831323) 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] 3-oxopiperidine-1-carboxylate.

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] 3-oxopiperidine-1-carboxylate?

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] 3-oxopiperidine-1-carboxylate is CC(C)CCC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)OC(=O)N1CCCC(=O)C1.

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] 3-oxopiperidine-1-carboxylate?

The InChIKey is FRBPJBBLGBZKQT-WNXYDGTBSA-N. The full InChI is InChI=1S/C36H53N5O6/c1-25(2)16-17-32(43)30(19-26-11-6-4-7-12-26)39-34(44)31(21-28-22-37-24-38-28)40(3)35(45)33(20-27-13-8-5-9-14-27)47-36(46)41-18-10-15-29(42)23-41/h5,8-9,13-14,22,24-26,30-33,43H,4,6-7,10-12,15-21,23H2,1-3H3,(H,37,38)(H,39,44)/t30?,31-,32?,33?/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] 3-oxopiperidine-1-carboxylate?

[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] 3-oxopiperidine-1-carboxylate has a molecular weight of 651.85 g/mol, XLogP of 4.44, 15 rotatable bonds, 3 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] 3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 67831323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).