[(2R)-3-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C26H31N5O7 — CID 68610153

About [(2R)-3-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68610153) has the molecular formula C26H31N5O7 and a molecular weight of 525.56 g/mol. Its IUPAC name is [(2R)-3-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-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-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68610153
• Molecular Formula: C26H31N5O7
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.22
• IUPAC Name: [(2R)-3-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: COC(=O)[C@@H](Cc1cc(C)c(N)c([N+](=O)[O-])c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C26H31N5O7/c1-16-13-17(14-21(23(16)27)31(35)36)15-22(24(32)37-2)38-26(34)29-10-8-19(9-11-29)30-12-7-18-5-3-4-6-20(18)28-25(30)33/h3-6,13-14,19,22H,7-12,15,27H2,1-2H3,(H,28,33)/t22-/m1/s1
• InChIKey: LZWNPCDTXKUTPT-JOCHJYFZSA-N
• XLogP: 3.26
• TPSA: 157.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-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-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68610153) is [(2R)-3-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-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-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-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-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is COC(=O)[C@@H](Cc1cc(C)c(N)c([N+](=O)[O-])c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

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

The InChIKey is LZWNPCDTXKUTPT-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31N5O7/c1-16-13-17(14-21(23(16)27)31(35)36)15-22(24(32)37-2)38-26(34)29-10-8-19(9-11-29)30-12-7-18-5-3-4-6-20(18)28-25(30)33/h3-6,13-14,19,22H,7-12,15,27H2,1-2H3,(H,28,33)/t22-/m1/s1.

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

[(2R)-3-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-amino-3-methyl-5-nitrophenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68610153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).