2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide

C34H34N6O5S — CID 139887274

IUPAC2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCc3ccc(S(N)(=O)=O)cc3)C2=O)c1
InChIInChI=1S/C34H34N6O5S/c1-23-9-7-13-26(21-23)37-34(43)39-32-33(42)40(29-15-6-5-14-28(29)31(38-32)25-11-3-2-4-12-25)22-30(41)36-20-8-10-24-16-18-27(19-17-24)46(35,44)45/h2-7,9,11-19,21,32H,8,10,20,22H2,1H3,(H,36,41)(H2,35,44,45)(H2,37,39,43)
InChIKeyWMOOHEFJYVBHKV-UHFFFAOYSA-N
MW638.75 g/mol
LogP3.72
Rot. Bonds10

About 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide

2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide (PubChem CID 139887274) has the molecular formula C34H34N6O5S and a molecular weight of 638.75 g/mol. Its IUPAC name is 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide
PubChem CID139887274
Molecular FormulaC34H34N6O5S
Molecular Weight638.75 g/mol
Exact Mass638.23
IUPAC Name2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCc3ccc(S(N)(=O)=O)cc3)C2=O)c1
InChIInChI=1S/C34H34N6O5S/c1-23-9-7-13-26(21-23)37-34(43)39-32-33(42)40(29-15-6-5-14-28(29)31(38-32)25-11-3-2-4-12-25)22-30(41)36-20-8-10-24-16-18-27(19-17-24)46(35,44)45/h2-7,9,11-19,21,32H,8,10,20,22H2,1H3,(H,36,41)(H2,35,44,45)(H2,37,39,43)
InChIKeyWMOOHEFJYVBHKV-UHFFFAOYSA-N
XLogP3.72
TPSA163.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.75
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide?
The IUPAC name of 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide (CID 139887274) is 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide.
What is the SMILES notation for 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide?
The canonical SMILES for 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide is Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCc3ccc(S(N)(=O)=O)cc3)C2=O)c1.
What is the InChIKey of 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide?
The InChIKey is WMOOHEFJYVBHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O5S/c1-23-9-7-13-26(21-23)37-34(43)39-32-33(42)40(29-15-6-5-14-28(29)31(38-32)25-11-3-2-4-12-25)22-30(41)36-20-8-10-24-16-18-27(19-17-24)46(35,44)45/h2-7,9,11-19,21,32H,8,10,20,22H2,1H3,(H,36,41)(H2,35,44,45)(H2,37,39,43).
What are the key properties of 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide?
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide has a molecular weight of 638.75 g/mol, XLogP of 3.72, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[3-(4-sulfamoylphenyl)propyl]acetamide is sourced from PubChem (CID 139887274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).