N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide

C37H36F3N5O4S — CID 68732570

IUPACN-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](C)CC(NCc3cccc(C(F)(F)F)c3)c3cccc(O)c3)cc(-c3ncco3)c2)n1
InChIInChI=1S/C37H36F3N5O4S/c1-22(14-31(25-7-4-9-30(46)19-25)42-20-24-6-3-8-29(15-24)37(38,39)40)43-33(47)26-16-27(34-41-11-13-49-34)18-28(17-26)36(48)45-12-5-10-32(45)35-44-23(2)21-50-35/h3-4,6-9,11,13,15-19,21-22,31-32,42,46H,5,10,12,14,20H2,1-2H3,(H,43,47)/t22-,31?,32+/m0/s1
InChIKeyVQQGKSODARMGJJ-QMDNJASFSA-N
MW703.79 g/mol
LogP7.85
Rot. Bonds11

About N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide

N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide (PubChem CID 68732570) has the molecular formula C37H36F3N5O4S and a molecular weight of 703.79 g/mol. Its IUPAC name is N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
PubChem CID68732570
Molecular FormulaC37H36F3N5O4S
Molecular Weight703.79 g/mol
Exact Mass703.24
IUPAC NameN-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](C)CC(NCc3cccc(C(F)(F)F)c3)c3cccc(O)c3)cc(-c3ncco3)c2)n1
InChIInChI=1S/C37H36F3N5O4S/c1-22(14-31(25-7-4-9-30(46)19-25)42-20-24-6-3-8-29(15-24)37(38,39)40)43-33(47)26-16-27(34-41-11-13-49-34)18-28(17-26)36(48)45-12-5-10-32(45)35-44-23(2)21-50-35/h3-4,6-9,11,13,15-19,21-22,31-32,42,46H,5,10,12,14,20H2,1-2H3,(H,43,47)/t22-,31?,32+/m0/s1
InChIKeyVQQGKSODARMGJJ-QMDNJASFSA-N
XLogP7.85
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.79
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?
The IUPAC name of N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide (CID 68732570) is N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?
The canonical SMILES for N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](C)CC(NCc3cccc(C(F)(F)F)c3)c3cccc(O)c3)cc(-c3ncco3)c2)n1.
What is the InChIKey of N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?
The InChIKey is VQQGKSODARMGJJ-QMDNJASFSA-N. The full InChI is InChI=1S/C37H36F3N5O4S/c1-22(14-31(25-7-4-9-30(46)19-25)42-20-24-6-3-8-29(15-24)37(38,39)40)43-33(47)26-16-27(34-41-11-13-49-34)18-28(17-26)36(48)45-12-5-10-32(45)35-44-23(2)21-50-35/h3-4,6-9,11,13,15-19,21-22,31-32,42,46H,5,10,12,14,20H2,1-2H3,(H,43,47)/t22-,31?,32+/m0/s1.
What are the key properties of N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?
N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide has a molecular weight of 703.79 g/mol, XLogP of 7.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 68732570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).