methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate

C31H31F3N4O9S — CID 70267291

IUPACmethyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate
SMILESCOC(=O)N[C@H](C(=O)NC(/C=C/C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31F3N4O9S/c1-46-29(40)24(37-48(44,45)23-18-16-22(17-19-23)38(42)43)14-9-15-25(31(32,33)34)35-28(39)27(36-30(41)47-2)26(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-13,15-19,24-27,37H,14H2,1-2H3,(H,35,39)(H,36,41)/b15-9+/t24-,25?,27-/m0/s1
InChIKeySACVLMNKLPDOCZ-IBSKEXAXSA-N
MW692.67 g/mol
LogP3.96
Rot. Bonds14

About methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate

methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate (PubChem CID 70267291) has the molecular formula C31H31F3N4O9S and a molecular weight of 692.67 g/mol. Its IUPAC name is methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate
PubChem CID70267291
Molecular FormulaC31H31F3N4O9S
Molecular Weight692.67 g/mol
Exact Mass692.18
IUPAC Namemethyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate
SMILESCOC(=O)N[C@H](C(=O)NC(/C=C/C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC)C(F)(F)F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31F3N4O9S/c1-46-29(40)24(37-48(44,45)23-18-16-22(17-19-23)38(42)43)14-9-15-25(31(32,33)34)35-28(39)27(36-30(41)47-2)26(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-13,15-19,24-27,37H,14H2,1-2H3,(H,35,39)(H,36,41)/b15-9+/t24-,25?,27-/m0/s1
InChIKeySACVLMNKLPDOCZ-IBSKEXAXSA-N
XLogP3.96
TPSA183.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.67
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate 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 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
methyl (2S,6S)-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]octanoate
CID 59280306
methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate
CID 140548493
methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate
CID 143782433
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
CID 23508264
(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid
CID 175750273
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate
CID 155717775
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 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate?
The IUPAC name of methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate (CID 70267291) is methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate.
What is the SMILES notation for methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate?
The canonical SMILES for methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate is COC(=O)N[C@H](C(=O)NC(/C=C/C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC)C(F)(F)F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate?
The InChIKey is SACVLMNKLPDOCZ-IBSKEXAXSA-N. The full InChI is InChI=1S/C31H31F3N4O9S/c1-46-29(40)24(37-48(44,45)23-18-16-22(17-19-23)38(42)43)14-9-15-25(31(32,33)34)35-28(39)27(36-30(41)47-2)26(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-13,15-19,24-27,37H,14H2,1-2H3,(H,35,39)(H,36,41)/b15-9+/t24-,25?,27-/m0/s1.
What are the key properties of methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate?
methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate has a molecular weight of 692.67 g/mol, XLogP of 3.96, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-4-enoate is sourced from PubChem (CID 70267291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).