[(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C34H39N3O6 — CID 87333170

About [(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 87333170) has the molecular formula C34H39N3O6 and a molecular weight of 585.70 g/mol. Its IUPAC name is [(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 87333170
• Molecular Formula: C34H39N3O6
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.28
• IUPAC Name: [(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: COC(OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)[C@H](C=O)c1cc(C)c(OCc2ccccc2)c(C)c1
• InChI: InChI=1S/C34H39N3O6/c1-23-19-27(20-24(2)31(23)42-22-25-9-5-4-6-10-25)29(21-38)32(41-3)43-34(40)36-16-14-28(15-17-36)37-18-13-26-11-7-8-12-30(26)35-33(37)39/h4-12,19-21,28-29,32H,13-18,22H2,1-3H3,(H,35,39)/t29-,32?/m1/s1
• InChIKey: CMVCMFBYIGMPSL-UYEDPJPISA-N
• XLogP: 5.83
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 87333170) is [(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is COC(OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)[C@H](C=O)c1cc(C)c(OCc2ccccc2)c(C)c1.

What is the InChIKey of [(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is CMVCMFBYIGMPSL-UYEDPJPISA-N. The full InChI is InChI=1S/C34H39N3O6/c1-23-19-27(20-24(2)31(23)42-22-25-9-5-4-6-10-25)29(21-38)32(41-3)43-34(40)36-16-14-28(15-17-36)37-18-13-26-11-7-8-12-30(26)35-33(37)39/h4-12,19-21,28-29,32H,13-18,22H2,1-3H3,(H,35,39)/t29-,32?/m1/s1.

What are the key properties of [(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 585.70 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-oxopropyl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87333170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).