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

C37H45N3O6 — CID 22904881

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

ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoate (PubChem CID 22904881) has the molecular formula C37H45N3O6 and a molecular weight of 627.78 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]butanoate.

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]butanoate
• PubChem CID: 22904881
• Molecular Formula: C37H45N3O6
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.33
• IUPAC Name: ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoate
• SMILES: CCOC(=O)CC(C)N1C(=O)c2cc(CCCCCNC(=O)OC(C)(C)C)ccc2N(c2ccccc2)C(=O)C1c1ccccc1
• InChI: InChI=1S/C37H45N3O6/c1-6-45-32(41)24-26(2)39-33(28-17-11-7-12-18-28)35(43)40(29-19-13-8-14-20-29)31-22-21-27(25-30(31)34(39)42)16-10-9-15-23-38-36(44)46-37(3,4)5/h7-8,11-14,17-22,25-26,33H,6,9-10,15-16,23-24H2,1-5H3,(H,38,44)
• InChIKey: LSXKXUKAIJLZLO-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	7.13
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]butanoate?

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]butanoate (CID 22904881) is ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoate.

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]butanoate?

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]butanoate is CCOC(=O)CC(C)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]butanoate?

The InChIKey is LSXKXUKAIJLZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O6/c1-6-45-32(41)24-26(2)39-33(28-17-11-7-12-18-28)35(43)40(29-19-13-8-14-20-29)31-22-21-27(25-30(31)34(39)42)16-10-9-15-23-38-36(44)46-37(3,4)5/h7-8,11-14,17-22,25-26,33H,6,9-10,15-16,23-24H2,1-5H3,(H,38,44).

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]butanoate?

ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoate has a molecular weight of 627.78 g/mol, XLogP of 7.13, 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-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoate is sourced from PubChem (CID 22904881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).