(3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C82H135N13O7 — CID 158957410

About (3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 158957410) has the molecular formula C82H135N13O7 and a molecular weight of 1415.07 g/mol. Its IUPAC name is (3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• PubChem CID: 158957410
• Molecular Formula: C82H135N13O7
• Molecular Weight: 1415.07 g/mol
• Exact Mass: 1414.06
• IUPAC Name: (3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one
• SMILES: CCCc1nc(CC2CCN(C(=O)[C@H](CC(C)CCC(C)C[C@@H]3NCCN([C@@H](CC(C)C)C(=O)N4CCC(C(C)Oc5ccccc5)CC4)C3=O)N3CCN[C@@H](CC(C)C(C)C[C@@H](C(=O)N4CCC(Cc5ncc(CCC)n5C)CC4)N4CCN[C@@H](CC(C)C)C4=O)C3=O)CC2)n(C)c1CCC
• InChI: InChI=1S/C82H135N13O7/c1-15-21-65-54-86-75(88(65)13)52-62-28-37-91(38-29-62)82(101)74(95-45-34-83-68(77(95)96)46-55(4)5)51-60(11)59(10)50-70-79(98)94(44-36-85-70)73(81(100)90-39-30-63(31-40-90)53-76-87-67(22-16-2)71(23-17-3)89(76)14)49-58(9)27-26-57(8)48-69-78(97)93(43-35-84-69)72(47-56(6)7)80(99)92-41-32-64(33-42-92)61(12)102-66-24-19-18-20-25-66/h18-20,24-25,54-64,68-70,72-74,83-85H,15-17,21-23,26-53H2,1-14H3/t57?,58?,59?,60?,61?,68-,69-,70-,72-,73-,74-/m0/s1
• InChIKey: JMEJPWSIBQJVHG-XBTAJIFOSA-N
• XLogP: 10.46
• TPSA: 202.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.07
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The IUPAC name of (3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 158957410) is (3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

What is the SMILES notation for (3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The canonical SMILES for (3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CCCc1nc(CC2CCN(C(=O)[C@H](CC(C)CCC(C)C[C@@H]3NCCN([C@@H](CC(C)C)C(=O)N4CCC(C(C)Oc5ccccc5)CC4)C3=O)N3CCN[C@@H](CC(C)C(C)C[C@@H](C(=O)N4CCC(Cc5ncc(CCC)n5C)CC4)N4CCN[C@@H](CC(C)C)C4=O)C3=O)CC2)n(C)c1CCC.

What is the InChIKey of (3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

The InChIKey is JMEJPWSIBQJVHG-XBTAJIFOSA-N. The full InChI is InChI=1S/C82H135N13O7/c1-15-21-65-54-86-75(88(65)13)52-62-28-37-91(38-29-62)82(101)74(95-45-34-83-68(77(95)96)46-55(4)5)51-60(11)59(10)50-70-79(98)94(44-36-85-70)73(81(100)90-39-30-63(31-40-90)53-76-87-67(22-16-2)71(23-17-3)89(76)14)49-58(9)27-26-57(8)48-69-78(97)93(43-35-84-69)72(47-56(6)7)80(99)92-41-32-64(33-42-92)61(12)102-66-24-19-18-20-25-66/h18-20,24-25,54-64,68-70,72-74,83-85H,15-17,21-23,26-53H2,1-14H3/t57?,58?,59?,60?,61?,68-,69-,70-,72-,73-,74-/m0/s1.

What are the key properties of (3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one?

(3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 1415.07 g/mol, XLogP of 10.46, 35 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-6-[(2S)-4-[(2S)-4,7-dimethyl-1-[4-[(1-methyl-4,5-dipropylimidazol-2-yl)methyl]piperidin-1-yl]-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(1-phenoxyethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethyl-1-[4-[(1-methyl-5-propylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxohexan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 158957410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).