[(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane

C41H59N5O8 — CID 162135974

About [(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane

[(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane (PubChem CID 162135974) has the molecular formula C41H59N5O8 and a molecular weight of 749.95 g/mol. Its IUPAC name is [(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane.

Molecular Properties

• Compound Name: [(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane
• PubChem CID: 162135974
• Molecular Formula: C41H59N5O8
• Molecular Weight: 749.95 g/mol
• Exact Mass: 749.44
• IUPAC Name: [(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane
• SMILES: C.CCOC(=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/C40H55N5O8.CH4/c1-4-51-36(46)26-52-33-14-20-42(21-15-33)31-10-16-43(17-11-31)38(48)35(25-29-23-27(2)37(47)28(3)24-29)53-40(50)44-18-12-32(13-19-44)45-22-9-30-7-5-6-8-34(30)41-39(45)49;/h5-8,23-24,31-33,35,47H,4,9-22,25-26H2,1-3H3,(H,41,49);1H4/t35-;/m1./s1
• InChIKey: ZJHFLLYVBCFHOT-RUQJKXHKSA-N
• XLogP: 5.28
• TPSA: 141.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.95
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane?

The IUPAC name of [(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane (CID 162135974) is [(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane.

What is the SMILES notation for [(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane?

The canonical SMILES for [(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane is C.CCOC(=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)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane?

The InChIKey is ZJHFLLYVBCFHOT-RUQJKXHKSA-N. The full InChI is InChI=1S/C40H55N5O8.CH4/c1-4-51-36(46)26-52-33-14-20-42(21-15-33)31-10-16-43(17-11-31)38(48)35(25-29-23-27(2)37(47)28(3)24-29)53-40(50)44-18-12-32(13-19-44)45-22-9-30-7-5-6-8-34(30)41-39(45)49;/h5-8,23-24,31-33,35,47H,4,9-22,25-26H2,1-3H3,(H,41,49);1H4/t35-;/m1./s1.

What are the key properties of [(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane?

[(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane has a molecular weight of 749.95 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-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;methane is sourced from PubChem (CID 162135974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).