(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

C35H31F3N4O5S — CID 58717794

IUPAC(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCn1cnc(S(=O)(=O)NCCN(C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c1
InChIInChI=1S/C35H31F3N4O5S/c1-41-22-32(39-23-41)48(46,47)40-19-20-42(31(34(44)45)21-24-7-9-26(10-8-24)25-5-3-2-4-6-25)33(43)29-13-11-27(12-14-29)28-15-17-30(18-16-28)35(36,37)38/h2-18,22-23,31,40H,19-21H2,1H3,(H,44,45)/t31-/m0/s1
InChIKeyCGCRRTDDFUTMGF-HKBQPEDESA-N
MW676.72 g/mol
LogP5.89
Rot. Bonds12

About (2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58717794) has the molecular formula C35H31F3N4O5S and a molecular weight of 676.72 g/mol. Its IUPAC name is (2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID58717794
Molecular FormulaC35H31F3N4O5S
Molecular Weight676.72 g/mol
Exact Mass676.20
IUPAC Name(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCn1cnc(S(=O)(=O)NCCN(C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c1
InChIInChI=1S/C35H31F3N4O5S/c1-41-22-32(39-23-41)48(46,47)40-19-20-42(31(34(44)45)21-24-7-9-26(10-8-24)25-5-3-2-4-6-25)33(43)29-13-11-27(12-14-29)28-15-17-30(18-16-28)35(36,37)38/h2-18,22-23,31,40H,19-21H2,1H3,(H,44,45)/t31-/m0/s1
InChIKeyCGCRRTDDFUTMGF-HKBQPEDESA-N
XLogP5.89
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.72
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 58717794) is (2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is Cn1cnc(S(=O)(=O)NCCN(C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is CGCRRTDDFUTMGF-HKBQPEDESA-N. The full InChI is InChI=1S/C35H31F3N4O5S/c1-41-22-32(39-23-41)48(46,47)40-19-20-42(31(34(44)45)21-24-7-9-26(10-8-24)25-5-3-2-4-6-25)33(43)29-13-11-27(12-14-29)28-15-17-30(18-16-28)35(36,37)38/h2-18,22-23,31,40H,19-21H2,1H3,(H,44,45)/t31-/m0/s1.
What are the key properties of (2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 676.72 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58717794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).