3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C38H40F3N3O4 — CID 155136925

IUPAC3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CCOC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C38H40F3N3O4/c1-25-18-29(35(46)43-26(2)28-12-7-4-8-13-28)21-30(19-25)36(47)44-33(20-27-10-5-3-6-11-27)34(45)23-42-37(16-17-48-24-37)31-14-9-15-32(22-31)38(39,40)41/h3-15,18-19,21-22,26,33-34,42,45H,16-17,20,23-24H2,1-2H3,(H,43,46)(H,44,47)/t26-,33+,34-,37?/m1/s1
InChIKeyVVIXQKHNIYTUJE-MXNIJKGPSA-N
MW659.75 g/mol
LogP6.11
Rot. Bonds12

About 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 155136925) has the molecular formula C38H40F3N3O4 and a molecular weight of 659.75 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
PubChem CID155136925
Molecular FormulaC38H40F3N3O4
Molecular Weight659.75 g/mol
Exact Mass659.30
IUPAC Name3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CCOC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C38H40F3N3O4/c1-25-18-29(35(46)43-26(2)28-12-7-4-8-13-28)21-30(19-25)36(47)44-33(20-27-10-5-3-6-11-27)34(45)23-42-37(16-17-48-24-37)31-14-9-15-32(22-31)38(39,40)41/h3-15,18-19,21-22,26,33-34,42,45H,16-17,20,23-24H2,1-2H3,(H,43,46)(H,44,47)/t26-,33+,34-,37?/m1/s1
InChIKeyVVIXQKHNIYTUJE-MXNIJKGPSA-N
XLogP6.11
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.75
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 155136889
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019
3-N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopentyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 155136897
5-(1,1-dioxothiazinan-2-yl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 129054433
3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68671443
(2R,3S)-3-amino-4-phenyl-1-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-ol
CID 67218554
[(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate
CID 67218104
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-2-heptan-4-yl-7-methyl-1-oxo-3,4-dihydroisoquinoline-5-carboxamide;hydrochloride
CID 87463359
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 59570130
N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-3-methyl-5-(1,3-thiazolidine-3-carbonyl)benzamide
CID 129031182
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 59569801
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 155136925) is 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CCOC2)cc(C(=O)N[C@H](C)c2ccccc2)c1.
What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The InChIKey is VVIXQKHNIYTUJE-MXNIJKGPSA-N. The full InChI is InChI=1S/C38H40F3N3O4/c1-25-18-29(35(46)43-26(2)28-12-7-4-8-13-28)21-30(19-25)36(47)44-33(20-27-10-5-3-6-11-27)34(45)23-42-37(16-17-48-24-37)31-14-9-15-32(22-31)38(39,40)41/h3-15,18-19,21-22,26,33-34,42,45H,16-17,20,23-24H2,1-2H3,(H,43,46)(H,44,47)/t26-,33+,34-,37?/m1/s1.
What are the key properties of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 659.75 g/mol, XLogP of 6.11, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]oxolan-3-yl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 155136925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).