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

C34H37F3N4O9S — CID 70267496

IUPACmethyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-4-enoate
SMILESCCCN([C@@H](C/C=C/C(NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)C(F)(F)F)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C34H37F3N4O9S/c1-4-22-40(51(47,48)26-20-18-25(19-21-26)41(45)46)27(32(43)49-2)16-11-17-28(34(35,36)37)38-31(42)30(39-33(44)50-3)29(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-15,17-21,27-30H,4,16,22H2,1-3H3,(H,38,42)(H,39,44)/b17-11+/t27-,28?,30-/m0/s1
InChIKeyJCZDYFZVYOSFFR-SERZQMIMSA-N
MW734.75 g/mol
LogP5.09
Rot. Bonds16

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

methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-4-enoate (PubChem CID 70267496) has the molecular formula C34H37F3N4O9S and a molecular weight of 734.75 g/mol. Its IUPAC name is methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-4-enoate
PubChem CID70267496
Molecular FormulaC34H37F3N4O9S
Molecular Weight734.75 g/mol
Exact Mass734.22
IUPAC Namemethyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-4-enoate
SMILESCCCN([C@@H](C/C=C/C(NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)C(F)(F)F)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C34H37F3N4O9S/c1-4-22-40(51(47,48)26-20-18-25(19-21-26)41(45)46)27(32(43)49-2)16-11-17-28(34(35,36)37)38-31(42)30(39-33(44)50-3)29(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-15,17-21,27-30H,4,16,22H2,1-3H3,(H,38,42)(H,39,44)/b17-11+/t27-,28?,30-/m0/s1
InChIKeyJCZDYFZVYOSFFR-SERZQMIMSA-N
XLogP5.09
TPSA174.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.75
LogP ≤ 55.09
H-Bond Donors ≤ 52
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)sulfonyl-propylamino]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

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)sulfonyl-propylamino]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)sulfonyl-propylamino]hept-4-enoate (CID 70267496) is methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]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)sulfonyl-propylamino]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)sulfonyl-propylamino]hept-4-enoate is CCCN([C@@H](C/C=C/C(NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)C(F)(F)F)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-4-enoate?
The InChIKey is JCZDYFZVYOSFFR-SERZQMIMSA-N. The full InChI is InChI=1S/C34H37F3N4O9S/c1-4-22-40(51(47,48)26-20-18-25(19-21-26)41(45)46)27(32(43)49-2)16-11-17-28(34(35,36)37)38-31(42)30(39-33(44)50-3)29(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-15,17-21,27-30H,4,16,22H2,1-3H3,(H,38,42)(H,39,44)/b17-11+/t27-,28?,30-/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)sulfonyl-propylamino]hept-4-enoate?
methyl (E,2S)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-4-enoate has a molecular weight of 734.75 g/mol, XLogP of 5.09, 16 rotatable bonds, 2 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)sulfonyl-propylamino]hept-4-enoate is sourced from PubChem (CID 70267496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).