2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide

C39H33N5O6 — CID 11505691

IUPAC2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide
SMILESCOc1ccc(N(C)C(=O)CN2C(=O)[C@@H](NC(=O)Nc3cccc(C(=O)c4ccccc4)c3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C39H33N5O6/c1-42(29-20-22-31(50-2)23-21-29)34(45)25-43-32-18-9-10-19-33(32)44(30-16-7-4-8-17-30)38(48)35(37(43)47)41-39(49)40-28-15-11-14-27(24-28)36(46)26-12-5-3-6-13-26/h3-24,35H,25H2,1-2H3,(H2,40,41,49)/t35-/m1/s1
InChIKeyVTXGCIDTGZPAHD-PGUFJCEWSA-N
MW667.72 g/mol
LogP5.79
Rot. Bonds9

About 2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide

2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide (PubChem CID 11505691) has the molecular formula C39H33N5O6 and a molecular weight of 667.72 g/mol. Its IUPAC name is 2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide
PubChem CID11505691
Molecular FormulaC39H33N5O6
Molecular Weight667.72 g/mol
Exact Mass667.24
IUPAC Name2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide
SMILESCOc1ccc(N(C)C(=O)CN2C(=O)[C@@H](NC(=O)Nc3cccc(C(=O)c4ccccc4)c3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C39H33N5O6/c1-42(29-20-22-31(50-2)23-21-29)34(45)25-43-32-18-9-10-19-33(32)44(30-16-7-4-8-17-30)38(48)35(37(43)47)41-39(49)40-28-15-11-14-27(24-28)36(46)26-12-5-3-6-13-26/h3-24,35H,25H2,1-2H3,(H2,40,41,49)/t35-/m1/s1
InChIKeyVTXGCIDTGZPAHD-PGUFJCEWSA-N
XLogP5.79
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.72
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide?
The IUPAC name of 2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide (CID 11505691) is 2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide.
What is the SMILES notation for 2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide?
The canonical SMILES for 2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide is COc1ccc(N(C)C(=O)CN2C(=O)[C@@H](NC(=O)Nc3cccc(C(=O)c4ccccc4)c3)C(=O)N(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide?
The InChIKey is VTXGCIDTGZPAHD-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H33N5O6/c1-42(29-20-22-31(50-2)23-21-29)34(45)25-43-32-18-9-10-19-33(32)44(30-16-7-4-8-17-30)38(48)35(37(43)47)41-39(49)40-28-15-11-14-27(24-28)36(46)26-12-5-3-6-13-26/h3-24,35H,25H2,1-2H3,(H2,40,41,49)/t35-/m1/s1.
What are the key properties of 2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide?
2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide has a molecular weight of 667.72 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(3-benzoylphenyl)carbamoylamino]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 11505691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).