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

C37H45N3O6 — CID 22904969

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

ethyl 3-[1-benzyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (PubChem CID 22904969) has the molecular formula C37H45N3O6 and a molecular weight of 627.78 g/mol. Its IUPAC name is ethyl 3-[1-benzyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-benzyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
• PubChem CID: 22904969
• Molecular Formula: C37H45N3O6
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.33
• IUPAC Name: ethyl 3-[1-benzyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
• SMILES: CCOC(=O)CC(c1ccccc1)N1CC(=O)N(Cc2ccccc2)c2ccc(CCCCCNC(=O)OC(C)(C)C)cc2C1=O
• InChI: InChI=1S/C37H45N3O6/c1-5-45-34(42)24-32(29-18-12-7-13-19-29)40-26-33(41)39(25-28-16-9-6-10-17-28)31-21-20-27(23-30(31)35(40)43)15-11-8-14-22-38-36(44)46-37(2,3)4/h6-7,9-10,12-13,16-21,23,32H,5,8,11,14-15,22,24-26H2,1-4H3,(H,38,44)
• InChIKey: XJQVPEYJVXIRAC-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	6.61
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-[1-benzyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?

The IUPAC name of ethyl 3-[1-benzyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (CID 22904969) is ethyl 3-[1-benzyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

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

The canonical SMILES for ethyl 3-[1-benzyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)N1CC(=O)N(Cc2ccccc2)c2ccc(CCCCCNC(=O)OC(C)(C)C)cc2C1=O.

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

The InChIKey is XJQVPEYJVXIRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O6/c1-5-45-34(42)24-32(29-18-12-7-13-19-29)40-26-33(41)39(25-28-16-9-6-10-17-28)31-21-20-27(23-30(31)35(40)43)15-11-8-14-22-38-36(44)46-37(2,3)4/h6-7,9-10,12-13,16-21,23,32H,5,8,11,14-15,22,24-26H2,1-4H3,(H,38,44).

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

ethyl 3-[1-benzyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate has a molecular weight of 627.78 g/mol, XLogP of 6.61, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-benzyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 22904969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).