N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide

C42H48F3N3O5 — CID 3010363

IUPACN-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C42H48F3N3O5/c1-27(2)22-36(48-40(51)32-18-20-33(21-19-32)42(43,44)45)41(52)47-35(24-31-16-9-6-10-17-31)37(49)25-34(23-30-14-7-5-8-15-30)46-38(50)26-53-39-28(3)12-11-13-29(39)4/h5-21,27,34-37,49H,22-26H2,1-4H3,(H,46,50)(H,47,52)(H,48,51)/t34-,35-,36-,37-/m0/s1
InChIKeyIUUPRWSYKSNVGV-BQYLNSIHSA-N
MW731.86 g/mol
LogP6.75
Rot. Bonds17

About N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide

N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 3010363) has the molecular formula C42H48F3N3O5 and a molecular weight of 731.86 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID3010363
Molecular FormulaC42H48F3N3O5
Molecular Weight731.86 g/mol
Exact Mass731.35
IUPAC NameN-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C42H48F3N3O5/c1-27(2)22-36(48-40(51)32-18-20-33(21-19-32)42(43,44)45)41(52)47-35(24-31-16-9-6-10-17-31)37(49)25-34(23-30-14-7-5-8-15-30)46-38(50)26-53-39-28(3)12-11-13-29(39)4/h5-21,27,34-37,49H,22-26H2,1-4H3,(H,46,50)(H,47,52)(H,48,51)/t34-,35-,36-,37-/m0/s1
InChIKeyIUUPRWSYKSNVGV-BQYLNSIHSA-N
XLogP6.75
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.86
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methylbenzyl)amino]propyl}dibenzo[b,F]oxepine-10-Carboxamide
CID 11963503
3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]-5-(2-methyl-5-oxocyclopent-1-en-1-yl)benzamide
CID 25190482
3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]benzamide
CID 25190483
4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide
CID 446912
3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide
CID 446917
N-[4-[4-[4-(2-amino-2-oxoethoxy)-2,5-dimethylphenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44532892
N-[(2R)-1-[[(2S,3R)-1-[[4-(aminomethyl)phenyl]methylamino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
CID 71185740
(2S)-N-[(1S,3S,4S)-1-benzyl-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-pentyl]-2-(2,3-dioxopiperazin-1-yl)-3-methyl-butanamide
CID 3010249
Hydroxylethylamine scaffold 111
CID 6539345
N-Benzyl-2-{4-[3-(2,6-dimethyl-phenoxy)-2-hydroxy-propyl]-piperazin-1-yl}-2-p-tolyl-acetamide
CID 44303960
2-{4-[3-(2,6-Dimethyl-phenoxy)-2-hydroxy-propyl]-piperazin-1-yl}-N-(4-methoxy-benzyl)-2-(4-trifluoromethyl-phenyl)-acetamide
CID 44304365
N-Benzyl-2-{4-[3-(2,6-dimethyl-phenoxy)-2-hydroxy-propyl]-piperazin-1-yl}-2-(4-trifluoromethyl-phenyl)-acetamide
CID 44304367

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide (CID 3010363) is N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is IUUPRWSYKSNVGV-BQYLNSIHSA-N. The full InChI is InChI=1S/C42H48F3N3O5/c1-27(2)22-36(48-40(51)32-18-20-33(21-19-32)42(43,44)45)41(52)47-35(24-31-16-9-6-10-17-31)37(49)25-34(23-30-14-7-5-8-15-30)46-38(50)26-53-39-28(3)12-11-13-29(39)4/h5-21,27,34-37,49H,22-26H2,1-4H3,(H,46,50)(H,47,52)(H,48,51)/t34-,35-,36-,37-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide?
N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 731.86 g/mol, XLogP of 6.75, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3010363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).