(3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C48H80N10O4 — CID 154985511

About (3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 154985511) has the molecular formula C48H80N10O4 and a molecular weight of 861.23 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• PubChem CID: 154985511
• Molecular Formula: C48H80N10O4
• Molecular Weight: 861.23 g/mol
• Exact Mass: 860.64
• IUPAC Name: (3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• SMILES: Cc1cnc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)CCC(C)C[C@@H](C(=O)N4CCC(C)(Cc5ncc[nH]5)CC4)N4CCN[C@@H](CC(C)C)C4=O)C3=O)CC2)[nH]1
• InChI: InChI=1S/C48H80N10O4/c1-32(2)25-38-44(59)58(24-17-49-38)41(47(62)56-21-13-48(8,14-22-56)30-43-51-15-16-52-43)28-35(6)10-9-34(5)27-39-45(60)57(23-18-50-39)40(26-33(3)4)46(61)55-19-11-37(12-20-55)29-42-53-31-36(7)54-42/h15-16,31-35,37-41,49-50H,9-14,17-30H2,1-8H3,(H,51,52)(H,53,54)/t34?,35?,38-,39-,40-,41-/m0/s1
• InChIKey: IFOXKYFEEFNFGL-WKLUYACNSA-N
• XLogP: 5.36
• TPSA: 162.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.23
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The IUPAC name of (3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 154985511) is (3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

What is the SMILES notation for (3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The canonical SMILES for (3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one is Cc1cnc(CC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)CCC(C)C[C@@H](C(=O)N4CCC(C)(Cc5ncc[nH]5)CC4)N4CCN[C@@H](CC(C)C)C4=O)C3=O)CC2)[nH]1.

What is the InChIKey of (3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The InChIKey is IFOXKYFEEFNFGL-WKLUYACNSA-N. The full InChI is InChI=1S/C48H80N10O4/c1-32(2)25-38-44(59)58(24-17-49-38)41(47(62)56-21-13-48(8,14-22-56)30-43-51-15-16-52-43)28-35(6)10-9-34(5)27-39-45(60)57(23-18-50-39)40(26-33(3)4)46(61)55-19-11-37(12-20-55)29-42-53-31-36(7)54-42/h15-16,31-35,37-41,49-50H,9-14,17-30H2,1-8H3,(H,51,52)(H,53,54)/t34?,35?,38-,39-,40-,41-/m0/s1.

What are the key properties of (3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

(3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 861.23 g/mol, XLogP of 5.36, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-1-[4-(1H-imidazol-2-ylmethyl)-4-methylpiperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-[4-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 154985511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).