ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate

C37H41N3O6 — CID 70056143

About ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate

ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (PubChem CID 70056143) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
• PubChem CID: 70056143
• Molecular Formula: C37H41N3O6
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.30
• IUPAC Name: ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
• SMILES: CCOC(=O)CC(c1ccccc1)N1C(=O)c2cc(C#CCCCNC(=O)OC(C)(C)C)ccc2N(C)C(=O)C1c1ccccc1
• InChI: InChI=1S/C37H41N3O6/c1-6-45-32(41)25-31(27-17-11-7-12-18-27)40-33(28-19-13-8-14-20-28)35(43)39(5)30-22-21-26(24-29(30)34(40)42)16-10-9-15-23-38-36(44)46-37(2,3)4/h7-8,11-14,17-22,24,31,33H,6,9,15,23,25H2,1-5H3,(H,38,44)
• InChIKey: KDHLWMBOOHWMPA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (CID 70056143) is ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

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

The canonical SMILES for ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)N1C(=O)c2cc(C#CCCCNC(=O)OC(C)(C)C)ccc2N(C)C(=O)C1c1ccccc1.

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

The InChIKey is KDHLWMBOOHWMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O6/c1-6-45-32(41)25-31(27-17-11-7-12-18-27)40-33(28-19-13-8-14-20-28)35(43)39(5)30-22-21-26(24-29(30)34(40)42)16-10-9-15-23-38-36(44)46-37(2,3)4/h7-8,11-14,17-22,24,31,33H,6,9,15,23,25H2,1-5H3,(H,38,44).

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

ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate has a molecular weight of 623.75 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 70056143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).