[(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C40H58N6O7 — CID 23654914

About [(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 23654914) has the molecular formula C40H58N6O7 and a molecular weight of 734.94 g/mol. Its IUPAC name is [(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 23654914
• Molecular Formula: C40H58N6O7
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.44
• IUPAC Name: [(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCOC(=O)CN1CCC(N(C)CCN(CC)C(=O)[C@@H](Cc2cc(C)c(O)c(C)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1
• InChI: InChI=1S/C40H58N6O7/c1-6-44(23-22-42(5)32-13-17-43(18-14-32)27-36(47)52-7-2)38(49)35(26-30-24-28(3)37(48)29(4)25-30)53-40(51)45-19-15-33(16-20-45)46-21-12-31-10-8-9-11-34(31)41-39(46)50/h8-11,24-25,32-33,35,48H,6-7,12-23,26-27H2,1-5H3,(H,41,50)/t35-/m1/s1
• InChIKey: LOFWORCVSTWCCT-PGUFJCEWSA-N
• XLogP: 4.42
• TPSA: 135.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 23654914) is [(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-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-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCOC(=O)CN1CCC(N(C)CCN(CC)C(=O)[C@@H](Cc2cc(C)c(O)c(C)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1.

What is the InChIKey of [(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is LOFWORCVSTWCCT-PGUFJCEWSA-N. The full InChI is InChI=1S/C40H58N6O7/c1-6-44(23-22-42(5)32-13-17-43(18-14-32)27-36(47)52-7-2)38(49)35(26-30-24-28(3)37(48)29(4)25-30)53-40(51)45-19-15-33(16-20-45)46-21-12-31-10-8-9-11-34(31)41-39(46)50/h8-11,24-25,32-33,35,48H,6-7,12-23,26-27H2,1-5H3,(H,41,50)/t35-/m1/s1.

What are the key properties of [(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 734.94 g/mol, XLogP of 4.42, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-methylamino]ethyl-ethylamino]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 23654914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).