ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate

C34H31N3O6 — CID 70000262

IUPACethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
SMILESCCOC(=O)CN1C(=O)CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(C)cc3)c(O)c2)c2ccccc21
InChIInChI=1S/C34H31N3O6/c1-3-43-32(40)21-37-29-11-7-6-10-28(29)36(19-18-31(37)39)34(42)24-16-17-27(30(38)20-24)35-33(41)26-9-5-4-8-25(26)23-14-12-22(2)13-15-23/h4-17,20,38H,3,18-19,21H2,1-2H3,(H,35,41)
InChIKeyFVVBGSMPUBXWQH-UHFFFAOYSA-N
MW577.64 g/mol
LogP5.57
Rot. Bonds7

About ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate

ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate (PubChem CID 70000262) has the molecular formula C34H31N3O6 and a molecular weight of 577.64 g/mol. Its IUPAC name is ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
PubChem CID70000262
Molecular FormulaC34H31N3O6
Molecular Weight577.64 g/mol
Exact Mass577.22
IUPAC Nameethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
SMILESCCOC(=O)CN1C(=O)CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(C)cc3)c(O)c2)c2ccccc21
InChIInChI=1S/C34H31N3O6/c1-3-43-32(40)21-37-29-11-7-6-10-28(29)36(19-18-31(37)39)34(42)24-16-17-27(30(38)20-24)35-33(41)26-9-5-4-8-25(26)23-14-12-22(2)13-15-23/h4-17,20,38H,3,18-19,21H2,1-2H3,(H,35,41)
InChIKeyFVVBGSMPUBXWQH-UHFFFAOYSA-N
XLogP5.57
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The IUPAC name of ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate (CID 70000262) is ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate is CCOC(=O)CN1C(=O)CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(C)cc3)c(O)c2)c2ccccc21.
What is the InChIKey of ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
The InChIKey is FVVBGSMPUBXWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O6/c1-3-43-32(40)21-37-29-11-7-6-10-28(29)36(19-18-31(37)39)34(42)24-16-17-27(30(38)20-24)35-33(41)26-9-5-4-8-25(26)23-14-12-22(2)13-15-23/h4-17,20,38H,3,18-19,21H2,1-2H3,(H,35,41).
What are the key properties of ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate?
ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate has a molecular weight of 577.64 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate is sourced from PubChem (CID 70000262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).