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

C33H45N3O6 — CID 22905403

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

ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (PubChem CID 22905403) has the molecular formula C33H45N3O6 and a molecular weight of 579.74 g/mol. Its IUPAC name is ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1-propan-2-yl-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-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
• PubChem CID: 22905403
• Molecular Formula: C33H45N3O6
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.33
• IUPAC Name: ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
• SMILES: CCOC(=O)CC(c1ccccc1)N1CC(=O)N(C(C)C)c2ccc(CCCCCNC(=O)OC(C)(C)C)cc2C1=O
• InChI: InChI=1S/C33H45N3O6/c1-7-41-30(38)21-28(25-15-11-8-12-16-25)35-22-29(37)36(23(2)3)27-18-17-24(20-26(27)31(35)39)14-10-9-13-19-34-32(40)42-33(4,5)6/h8,11-12,15-18,20,23,28H,7,9-10,13-14,19,21-22H2,1-6H3,(H,34,40)
• InChIKey: PFQOWGPSUXXLOS-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	5.82
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-propan-2-yl-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-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (CID 22905403) is ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1-propan-2-yl-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-propan-2-yl-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-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)N1CC(=O)N(C(C)C)c2ccc(CCCCCNC(=O)OC(C)(C)C)cc2C1=O.

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

The InChIKey is PFQOWGPSUXXLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O6/c1-7-41-30(38)21-28(25-15-11-8-12-16-25)35-22-29(37)36(23(2)3)27-18-17-24(20-26(27)31(35)39)14-10-9-13-19-34-32(40)42-33(4,5)6/h8,11-12,15-18,20,23,28H,7,9-10,13-14,19,21-22H2,1-6H3,(H,34,40).

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

ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate has a molecular weight of 579.74 g/mol, XLogP of 5.82, 12 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-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 22905403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).