1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide

C35H34F3N5O4S — CID 25176150

IUPAC1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc(-c3cnco3)c2)n1
InChIInChI=1S/C35H34F3N5O4S/c1-22-20-48-32(41-22)19-43(2)34(46)27-14-25(31-18-40-21-47-31)13-26(15-27)33(45)42-29(12-23-7-4-3-5-8-23)30(44)17-39-16-24-9-6-10-28(11-24)35(36,37)38/h3-11,13-15,18,20-21,29-30,39,44H,12,16-17,19H2,1-2H3,(H,42,45)/t29-,30+/m0/s1
InChIKeyOGGFTHCGYXBCMU-XZWHSSHBSA-N
MW677.75 g/mol
LogP5.89
Rot. Bonds13

About 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide (PubChem CID 25176150) has the molecular formula C35H34F3N5O4S and a molecular weight of 677.75 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide
PubChem CID25176150
Molecular FormulaC35H34F3N5O4S
Molecular Weight677.75 g/mol
Exact Mass677.23
IUPAC Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc(-c3cnco3)c2)n1
InChIInChI=1S/C35H34F3N5O4S/c1-22-20-48-32(41-22)19-43(2)34(46)27-14-25(31-18-40-21-47-31)13-26(15-27)33(45)42-29(12-23-7-4-3-5-8-23)30(44)17-39-16-24-9-6-10-28(11-24)35(36,37)38/h3-11,13-15,18,20-21,29-30,39,44H,12,16-17,19H2,1-2H3,(H,42,45)/t29-,30+/m0/s1
InChIKeyOGGFTHCGYXBCMU-XZWHSSHBSA-N
XLogP5.89
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.75
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide (CID 25176150) is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc(-c3cnco3)c2)n1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide?
The InChIKey is OGGFTHCGYXBCMU-XZWHSSHBSA-N. The full InChI is InChI=1S/C35H34F3N5O4S/c1-22-20-48-32(41-22)19-43(2)34(46)27-14-25(31-18-40-21-47-31)13-26(15-27)33(45)42-29(12-23-7-4-3-5-8-23)30(44)17-39-16-24-9-6-10-28(11-24)35(36,37)38/h3-11,13-15,18,20-21,29-30,39,44H,12,16-17,19H2,1-2H3,(H,42,45)/t29-,30+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide has a molecular weight of 677.75 g/mol, XLogP of 5.89, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-5-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 25176150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).