[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C46H60N6O7 — CID 67274143

About [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 67274143) has the molecular formula C46H60N6O7 and a molecular weight of 809.02 g/mol. Its IUPAC name is [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67274143
• Molecular Formula: C46H60N6O7
• Molecular Weight: 809.02 g/mol
• Exact Mass: 808.45
• IUPAC Name: [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCOC(=O)CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c(OCc4ccccc4)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C46H60N6O7/c1-4-57-42(53)31-48-19-15-38(16-20-48)49-24-26-50(27-25-49)44(54)41(30-36-28-33(2)43(34(3)29-36)58-32-35-10-6-5-7-11-35)59-46(56)51-21-17-39(18-22-51)52-23-14-37-12-8-9-13-40(37)47-45(52)55/h5-13,28-29,38-39,41H,4,14-27,30-32H2,1-3H3,(H,47,55)/t41-/m1/s1
• InChIKey: MPMMLULWRXTAMP-VQJSHJPSSA-N
• XLogP: 5.66
• TPSA: 124.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.02
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 67274143) is [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-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)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCOC(=O)CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c(OCc4ccccc4)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is MPMMLULWRXTAMP-VQJSHJPSSA-N. The full InChI is InChI=1S/C46H60N6O7/c1-4-57-42(53)31-48-19-15-38(16-20-48)49-24-26-50(27-25-49)44(54)41(30-36-28-33(2)43(34(3)29-36)58-32-35-10-6-5-7-11-35)59-46(56)51-21-17-39(18-22-51)52-23-14-37-12-8-9-13-40(37)47-45(52)55/h5-13,28-29,38-39,41H,4,14-27,30-32H2,1-3H3,(H,47,55)/t41-/m1/s1.

What are the key properties of [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 809.02 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67274143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).