[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C39H53N7O7 — CID 59258039

About [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59258039) has the molecular formula C39H53N7O7 and a molecular weight of 731.90 g/mol. Its IUPAC name is [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59258039
• Molecular Formula: C39H53N7O7
• Molecular Weight: 731.90 g/mol
• Exact Mass: 731.40
• IUPAC Name: [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(O)(CO)CC3)CC2)cc2c1n(C)c(=O)n2C
• InChI: InChI=1S/C39H53N7O7/c1-26-22-27(23-32-34(26)42(3)37(50)41(32)2)24-33(35(48)44-15-9-29(10-16-44)43-20-13-39(52,25-47)14-21-43)53-38(51)45-17-11-30(12-18-45)46-19-8-28-6-4-5-7-31(28)40-36(46)49/h4-7,22-23,29-30,33,47,52H,8-21,24-25H2,1-3H3,(H,40,49)/t33-/m1/s1
• InChIKey: GPMGTSSTODZMLM-MGBGTMOVSA-N
• XLogP: 2.60
• TPSA: 152.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.90
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59258039) is [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(O)(CO)CC3)CC2)cc2c1n(C)c(=O)n2C.

What is the InChIKey of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is GPMGTSSTODZMLM-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H53N7O7/c1-26-22-27(23-32-34(26)42(3)37(50)41(32)2)24-33(35(48)44-15-9-29(10-16-44)43-20-13-39(52,25-47)14-21-43)53-38(51)45-17-11-30(12-18-45)46-19-8-28-6-4-5-7-31(28)40-36(46)49/h4-7,22-23,29-30,33,47,52H,8-21,24-25H2,1-3H3,(H,40,49)/t33-/m1/s1.

What are the key properties of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 731.90 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxo-3-(1,3,7-trimethyl-2-oxobenzimidazol-5-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59258039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).