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

C34H37F3N4O9S — CID 68717822

IUPACmethyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate
SMILESCCCN(C(=CCC[C@@H](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/h5-10,12-16,18-21,28-30H,4,11,17,22H2,1-3H3,(H,38,42)(H,39,44)/t28-,30+/m1/s1
InChIKeyAUKIKKNUJQANEY-DGPALRBDSA-N
MW734.75 g/mol
LogP5.44
Rot. Bonds16

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

methyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate (PubChem CID 68717822) has the molecular formula C34H37F3N4O9S and a molecular weight of 734.75 g/mol. Its IUPAC name is methyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate
PubChem CID68717822
Molecular FormulaC34H37F3N4O9S
Molecular Weight734.75 g/mol
Exact Mass734.22
IUPAC Namemethyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate
SMILESCCCN(C(=CCC[C@@H](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/h5-10,12-16,18-21,28-30H,4,11,17,22H2,1-3H3,(H,38,42)(H,39,44)/t28-,30+/m1/s1
InChIKeyAUKIKKNUJQANEY-DGPALRBDSA-N
XLogP5.44
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 ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-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 (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate?
The IUPAC name of methyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate (CID 68717822) is methyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate.
What is the SMILES notation for methyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate?
The canonical SMILES for methyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate is CCCN(C(=CCC[C@@H](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 (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate?
The InChIKey is AUKIKKNUJQANEY-DGPALRBDSA-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/h5-10,12-16,18-21,28-30H,4,11,17,22H2,1-3H3,(H,38,42)(H,39,44)/t28-,30+/m1/s1.
What are the key properties of methyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate?
methyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate has a molecular weight of 734.75 g/mol, XLogP of 5.44, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonyl-propylamino]hept-2-enoate is sourced from PubChem (CID 68717822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).