[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C41H57N5O8 — CID 143429817

About [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 143429817) has the molecular formula C41H57N5O8 and a molecular weight of 747.93 g/mol. Its IUPAC name is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 143429817
• Molecular Formula: C41H57N5O8
• Molecular Weight: 747.93 g/mol
• Exact Mass: 747.42
• IUPAC Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCCOC(=O)COC1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C41H57N5O8/c1-4-23-52-37(47)27-53-34-14-20-43(21-15-34)32-10-16-44(17-11-32)39(49)36(26-30-24-28(2)38(48)29(3)25-30)54-41(51)45-18-12-33(13-19-45)46-22-9-31-7-5-6-8-35(31)42-40(46)50/h5-8,24-25,32-34,36,48H,4,9-23,26-27H2,1-3H3,(H,42,50)/t36-/m1/s1
• InChIKey: DLUNUQGGVPXAGB-PSXMRANNSA-N
• XLogP: 5.04
• TPSA: 141.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.93
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 143429817) is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-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)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCCOC(=O)COC1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

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

The InChIKey is DLUNUQGGVPXAGB-PSXMRANNSA-N. The full InChI is InChI=1S/C41H57N5O8/c1-4-23-52-37(47)27-53-34-14-20-43(21-15-34)32-10-16-44(17-11-32)39(49)36(26-30-24-28(2)38(48)29(3)25-30)54-41(51)45-18-12-33(13-19-45)46-22-9-31-7-5-6-8-35(31)42-40(46)50/h5-8,24-25,32-34,36,48H,4,9-23,26-27H2,1-3H3,(H,42,50)/t36-/m1/s1.

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

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 747.93 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 143429817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).