ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate

C42H47N3O6 — CID 22904980

About ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate

ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (PubChem CID 22904980) has the molecular formula C42H47N3O6 and a molecular weight of 689.85 g/mol. Its IUPAC name is ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
• PubChem CID: 22904980
• Molecular Formula: C42H47N3O6
• Molecular Weight: 689.85 g/mol
• Exact Mass: 689.35
• IUPAC Name: ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
• SMILES: CCOC(=O)CC(c1ccccc1)N1C(=O)c2cc(CCCCCNC(=O)OC(C)(C)C)ccc2N(c2ccccc2)C(=O)C1c1ccccc1
• InChI: InChI=1S/C42H47N3O6/c1-5-50-37(46)29-36(31-19-11-6-12-20-31)45-38(32-21-13-7-14-22-32)40(48)44(33-23-15-8-16-24-33)35-26-25-30(28-34(35)39(45)47)18-10-9-17-27-43-41(49)51-42(2,3)4/h6-8,11-16,19-26,28,36,38H,5,9-10,17-18,27,29H2,1-4H3,(H,43,49)
• InChIKey: VWAZGMGUBYBCQD-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.85
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?

The IUPAC name of ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (CID 22904980) is ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

What is the SMILES notation for ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?

The canonical SMILES for ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)N1C(=O)c2cc(CCCCCNC(=O)OC(C)(C)C)ccc2N(c2ccccc2)C(=O)C1c1ccccc1.

What is the InChIKey of ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?

The InChIKey is VWAZGMGUBYBCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N3O6/c1-5-50-37(46)29-36(31-19-11-6-12-20-31)45-38(32-21-13-7-14-22-32)40(48)44(33-23-15-8-16-24-33)35-26-25-30(28-34(35)39(45)47)18-10-9-17-27-43-41(49)51-42(2,3)4/h6-8,11-16,19-26,28,36,38H,5,9-10,17-18,27,29H2,1-4H3,(H,43,49).

What are the key properties of ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?

ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate has a molecular weight of 689.85 g/mol, XLogP of 8.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 22904980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).