methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate

C30H29F3N4O7S — CID 89084962

IUPACmethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC(/C=C/C[C@@H](C=O)NS(=O)(=O)c1ccc(N=O)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29F3N4O7S/c1-44-29(40)35-27(26(20-9-4-2-5-10-20)21-11-6-3-7-12-21)28(39)34-25(30(31,32)33)14-8-13-23(19-38)37-45(42,43)24-17-15-22(36-41)16-18-24/h2-12,14-19,23,25-27,37H,13H2,1H3,(H,34,39)(H,35,40)/b14-8+/t23-,25?,27-/m0/s1
InChIKeyAZQUJCNSNLPNSH-HXSLLKOLSA-N
MW646.64 g/mol
LogP4.48
Rot. Bonds14

About methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate (PubChem CID 89084962) has the molecular formula C30H29F3N4O7S and a molecular weight of 646.64 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate
PubChem CID89084962
Molecular FormulaC30H29F3N4O7S
Molecular Weight646.64 g/mol
Exact Mass646.17
IUPAC Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC(/C=C/C[C@@H](C=O)NS(=O)(=O)c1ccc(N=O)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29F3N4O7S/c1-44-29(40)35-27(26(20-9-4-2-5-10-20)21-11-6-3-7-12-21)28(39)34-25(30(31,32)33)14-8-13-23(19-38)37-45(42,43)24-17-15-22(36-41)16-18-24/h2-12,14-19,23,25-27,37H,13H2,1H3,(H,34,39)(H,35,40)/b14-8+/t23-,25?,27-/m0/s1
InChIKeyAZQUJCNSNLPNSH-HXSLLKOLSA-N
XLogP4.48
TPSA160.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.64
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate
CID 70267291
methyl 4-[6-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptan-2-ylsulfamoyl]benzoate
CID 70903468
methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate
CID 140548493
methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71590722
methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate
CID 59280306
(2S,6S)-2-amino-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]heptanoic acid
CID 68718260
methanol;methyl N-[(1S)-2-oxo-1-phenylethyl]carbamate
CID 144634454
methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71522786
tert-butyl N-[1-(methoxyamino)-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 87744037
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
methyl N-[1-[[5-[(4-aminophenyl)sulfonyl-methylamino]-1-cyclopropyl-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 74437243
(2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanamide
CID 25496727

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate (CID 89084962) is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC(/C=C/C[C@@H](C=O)NS(=O)(=O)c1ccc(N=O)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is AZQUJCNSNLPNSH-HXSLLKOLSA-N. The full InChI is InChI=1S/C30H29F3N4O7S/c1-44-29(40)35-27(26(20-9-4-2-5-10-20)21-11-6-3-7-12-21)28(39)34-25(30(31,32)33)14-8-13-23(19-38)37-45(42,43)24-17-15-22(36-41)16-18-24/h2-12,14-19,23,25-27,37H,13H2,1H3,(H,34,39)(H,35,40)/b14-8+/t23-,25?,27-/m0/s1.
What are the key properties of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 646.64 g/mol, XLogP of 4.48, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[[(E,6S)-1,1,1-trifluoro-6-[(4-nitrosophenyl)sulfonylamino]-7-oxohept-3-en-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 89084962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).