ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate

C42H48N4O7 — CID 22905399

About ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate

ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate (PubChem CID 22905399) has the molecular formula C42H48N4O7 and a molecular weight of 720.87 g/mol. Its IUPAC name is ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
• PubChem CID: 22905399
• Molecular Formula: C42H48N4O7
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.35
• IUPAC Name: ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
• SMILES: CCOC(=O)CC(C)N1C(=O)c2cc(CCCCOc3cccnc3NC(=O)OC(C)(C)C)ccc2N(Cc2ccccc2)C(=O)C1c1ccccc1
• InChI: InChI=1S/C42H48N4O7/c1-6-51-36(47)26-29(2)46-37(32-19-11-8-12-20-32)40(49)45(28-31-17-9-7-10-18-31)34-23-22-30(27-33(34)39(46)48)16-13-14-25-52-35-21-15-24-43-38(35)44-41(50)53-42(3,4)5/h7-12,15,17-24,27,29,37H,6,13-14,16,25-26,28H2,1-5H3,(H,43,44,50)
• InChIKey: AUZMYEWDEXCPNK-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?

The IUPAC name of ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate (CID 22905399) is ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate.

What is the SMILES notation for ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?

The canonical SMILES for ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate is CCOC(=O)CC(C)N1C(=O)c2cc(CCCCOc3cccnc3NC(=O)OC(C)(C)C)ccc2N(Cc2ccccc2)C(=O)C1c1ccccc1.

What is the InChIKey of ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?

The InChIKey is AUZMYEWDEXCPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O7/c1-6-51-36(47)26-29(2)46-37(32-19-11-8-12-20-32)40(49)45(28-31-17-9-7-10-18-31)34-23-22-30(27-33(34)39(46)48)16-13-14-25-52-35-21-15-24-43-38(35)44-41(50)53-42(3,4)5/h7-12,15,17-24,27,29,37H,6,13-14,16,25-26,28H2,1-5H3,(H,43,44,50).

What are the key properties of ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?

ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate has a molecular weight of 720.87 g/mol, XLogP of 7.90, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-benzyl-7-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]butyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate is sourced from PubChem (CID 22905399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).