ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate

C37H38N6O6S — CID 139890162

IUPACethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate
SMILESCCOC=NS(=O)(=O)c1ccc(CCCNC(=O)CN2C(=O)C(NC(=O)Nc3cccc(C)c3)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C37H38N6O6S/c1-3-49-25-39-50(47,48)30-20-18-27(19-21-30)12-10-22-38-33(44)24-43-32-17-8-7-16-31(32)34(28-13-5-4-6-14-28)41-35(36(43)45)42-37(46)40-29-15-9-11-26(2)23-29/h4-9,11,13-21,23,25,35H,3,10,12,22,24H2,1-2H3,(H,38,44)(H2,40,42,46)
InChIKeyOOMBONJBAIQRHE-UHFFFAOYSA-N
MW694.81 g/mol
LogP4.83
Rot. Bonds13

About ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate

ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate (PubChem CID 139890162) has the molecular formula C37H38N6O6S and a molecular weight of 694.81 g/mol. Its IUPAC name is ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate.

Molecular Properties

Compound Nameethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate
PubChem CID139890162
Molecular FormulaC37H38N6O6S
Molecular Weight694.81 g/mol
Exact Mass694.26
IUPAC Nameethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate
SMILESCCOC=NS(=O)(=O)c1ccc(CCCNC(=O)CN2C(=O)C(NC(=O)Nc3cccc(C)c3)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C37H38N6O6S/c1-3-49-25-39-50(47,48)30-20-18-27(19-21-30)12-10-22-38-33(44)24-43-32-17-8-7-16-31(32)34(28-13-5-4-6-14-28)41-35(36(43)45)42-37(46)40-29-15-9-11-26(2)23-29/h4-9,11,13-21,23,25,35H,3,10,12,22,24H2,1-2H3,(H,38,44)(H2,40,42,46)
InChIKeyOOMBONJBAIQRHE-UHFFFAOYSA-N
XLogP4.83
TPSA158.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.81
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate?
The IUPAC name of ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate (CID 139890162) is ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate.
What is the SMILES notation for ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate?
The canonical SMILES for ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate is CCOC=NS(=O)(=O)c1ccc(CCCNC(=O)CN2C(=O)C(NC(=O)Nc3cccc(C)c3)N=C(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate?
The InChIKey is OOMBONJBAIQRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O6S/c1-3-49-25-39-50(47,48)30-20-18-27(19-21-30)12-10-22-38-33(44)24-43-32-17-8-7-16-31(32)34(28-13-5-4-6-14-28)41-35(36(43)45)42-37(46)40-29-15-9-11-26(2)23-29/h4-9,11,13-21,23,25,35H,3,10,12,22,24H2,1-2H3,(H,38,44)(H2,40,42,46).
What are the key properties of ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate?
ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate has a molecular weight of 694.81 g/mol, XLogP of 4.83, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propyl]phenyl]sulfonylmethanimidate is sourced from PubChem (CID 139890162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).