[(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C27H34N4O4 — CID 143112377

About [(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 143112377) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is [(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 143112377
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: [(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CC(=O)[C@@H](Cc1cc(C)c(N)c(C)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C27H34N4O4/c1-17-14-20(15-18(2)25(17)28)16-24(19(3)32)35-27(34)30-11-9-22(10-12-30)31-13-8-21-6-4-5-7-23(21)29-26(31)33/h4-7,14-15,22,24H,8-13,16,28H2,1-3H3,(H,29,33)/t24-/m1/s1
• InChIKey: CDRJYBMSWHGHOD-XMMPIXPASA-N
• XLogP: 4.08
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 143112377) is [(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-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-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CC(=O)[C@@H](Cc1cc(C)c(N)c(C)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

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

The InChIKey is CDRJYBMSWHGHOD-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N4O4/c1-17-14-20(15-18(2)25(17)28)16-24(19(3)32)35-27(34)30-11-9-22(10-12-30)31-13-8-21-6-4-5-7-23(21)29-26(31)33/h4-7,14-15,22,24H,8-13,16,28H2,1-3H3,(H,29,33)/t24-/m1/s1.

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

[(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 143112377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).