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

C37H38F3N3O3 — CID 155136889

IUPAC3-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
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C37H38F3N3O3/c1-24-18-28(34(45)42-25(2)27-12-7-4-8-13-27)21-29(19-24)35(46)43-32(20-26-10-5-3-6-11-26)33(44)23-41-36(16-17-36)30-14-9-15-31(22-30)37(38,39)40/h3-15,18-19,21-22,25,32-33,41,44H,16-17,20,23H2,1-2H3,(H,42,45)(H,43,46)/t25-,32+,33-/m1/s1
InChIKeyFDTMKTQZSKCGON-CBHGIOBQSA-N
MW629.72 g/mol
LogP6.49
Rot. Bonds12

About 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

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 (PubChem CID 155136889) has the molecular formula C37H38F3N3O3 and a molecular weight of 629.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID155136889
Molecular FormulaC37H38F3N3O3
Molecular Weight629.72 g/mol
Exact Mass629.29
IUPAC Name3-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
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C37H38F3N3O3/c1-24-18-28(34(45)42-25(2)27-12-7-4-8-13-27)21-29(19-24)35(46)43-32(20-26-10-5-3-6-11-26)33(44)23-41-36(16-17-36)30-14-9-15-31(22-30)37(38,39)40/h3-15,18-19,21-22,25,32-33,41,44H,16-17,20,23H2,1-2H3,(H,42,45)(H,43,46)/t25-,32+,33-/m1/s1
InChIKeyFDTMKTQZSKCGON-CBHGIOBQSA-N
XLogP6.49
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
(2R,3S)-3-amino-4-phenyl-1-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-ol
CID 67218554
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
[(2S,3S)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl] carbamate
CID 67218104
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
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
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxamide;hydrochloride
CID 25206442
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide
CID 58866070
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
tert-butyl 8-(diethylcarbamoyl)-6-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 67218797

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(C(F)(F)F)c3)CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is FDTMKTQZSKCGON-CBHGIOBQSA-N. The full InChI is InChI=1S/C37H38F3N3O3/c1-24-18-28(34(45)42-25(2)27-12-7-4-8-13-27)21-29(19-24)35(46)43-32(20-26-10-5-3-6-11-26)33(44)23-41-36(16-17-36)30-14-9-15-31(22-30)37(38,39)40/h3-15,18-19,21-22,25,32-33,41,44H,16-17,20,23H2,1-2H3,(H,42,45)(H,43,46)/t25-,32+,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 629.72 g/mol, XLogP of 6.49, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155136889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).