4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate

C39H39N9O8 — CID 54052394

About 4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate

4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate (PubChem CID 54052394) has the molecular formula C39H39N9O8 and a molecular weight of 761.80 g/mol. Its IUPAC name is 4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate.

Molecular Properties

• Compound Name: 4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate
• PubChem CID: 54052394
• Molecular Formula: C39H39N9O8
• Molecular Weight: 761.80 g/mol
• Exact Mass: 761.29
• IUPAC Name: 4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate
• SMILES: CC(c1ncc[nH]1)N1C(=O)C(NC(=O)Nc2cccc(COC(=O)NCCCC(=O)OC(=O)c3ccccc3)c2)C(=O)N(C(C)c2ncc[nH]2)c2ccccc21
• InChI: InChI=1S/C39H39N9O8/c1-24(33-40-18-19-41-33)47-29-14-6-7-15-30(29)48(25(2)34-42-20-21-43-34)36(51)32(35(47)50)46-38(53)45-28-13-8-10-26(22-28)23-55-39(54)44-17-9-16-31(49)56-37(52)27-11-4-3-5-12-27/h3-8,10-15,18-22,24-25,32H,9,16-17,23H2,1-2H3,(H,40,41)(H,42,43)(H,44,54)(H2,45,46,53)
• InChIKey: LTVKFCCUWRXCQF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 220.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.80
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate?

The IUPAC name of 4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate (CID 54052394) is 4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate.

What is the SMILES notation for 4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate?

The canonical SMILES for 4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate is CC(c1ncc[nH]1)N1C(=O)C(NC(=O)Nc2cccc(COC(=O)NCCCC(=O)OC(=O)c3ccccc3)c2)C(=O)N(C(C)c2ncc[nH]2)c2ccccc21.

What is the InChIKey of 4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate?

The InChIKey is LTVKFCCUWRXCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N9O8/c1-24(33-40-18-19-41-33)47-29-14-6-7-15-30(29)48(25(2)34-42-20-21-43-34)36(51)32(35(47)50)46-38(53)45-28-13-8-10-26(22-28)23-55-39(54)44-17-9-16-31(49)56-37(52)27-11-4-3-5-12-27/h3-8,10-15,18-22,24-25,32H,9,16-17,23H2,1-2H3,(H,40,41)(H,42,43)(H,44,54)(H2,45,46,53).

What are the key properties of 4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate?

4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate has a molecular weight of 761.80 g/mol, XLogP of 4.92, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[1,5-bis[1-(1H-imidazol-2-yl)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]methoxycarbonylamino]butanoyl benzoate is sourced from PubChem (CID 54052394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).