(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide

C42H48F3N5O6S2 — CID 134816397

IUPAC(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)C(C)C
InChIInChI=1S/C42H48F3N5O6S2/c1-26(2)39(49-58(54,55)38-20-19-35(57-38)33-24-36(42(43,44)45)50(5)48-33)41(53)46-31(21-29-15-8-6-9-16-29)23-34(51)32(22-30-17-10-7-11-18-30)47-37(52)25-56-40-27(3)13-12-14-28(40)4/h6-20,24,26,31-32,34,39,49,51H,21-23,25H2,1-5H3,(H,46,53)(H,47,52)/t31-,32-,34-,39-/m0/s1
InChIKeyGZKAGBRTJKJZJE-PZSFBMDBSA-N
MW840.00 g/mol
LogP6.37
Rot. Bonds18

About (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide (PubChem CID 134816397) has the molecular formula C42H48F3N5O6S2 and a molecular weight of 840.00 g/mol. Its IUPAC name is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide
PubChem CID134816397
Molecular FormulaC42H48F3N5O6S2
Molecular Weight840.00 g/mol
Exact Mass839.30
IUPAC Name(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)C(C)C
InChIInChI=1S/C42H48F3N5O6S2/c1-26(2)39(49-58(54,55)38-20-19-35(57-38)33-24-36(42(43,44)45)50(5)48-33)41(53)46-31(21-29-15-8-6-9-16-29)23-34(51)32(22-30-17-10-7-11-18-30)47-37(52)25-56-40-27(3)13-12-14-28(40)4/h6-20,24,26,31-32,34,39,49,51H,21-23,25H2,1-5H3,(H,46,53)(H,47,52)/t31-,32-,34-,39-/m0/s1
InChIKeyGZKAGBRTJKJZJE-PZSFBMDBSA-N
XLogP6.37
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.00
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 3010248
N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
CID 21148852
(2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide
CID 143969928
N-[(2R,4R,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 169442991
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide
CID 3010249
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-sulfanylideneimidazolidin-1-yl)butanamide
CID 3010244
(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-2-[[2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl]amino]-4-methylpentanamide
CID 91416507
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]naphthalene-2-carboxamide
CID 3010367
tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
CID 162533891
2-(2,6-dimethylphenoxy)-N-[(2S,3S)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-5-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 10312487
N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
CID 70317405
2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide
CID 123426785

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide?
The IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide (CID 134816397) is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide.
What is the SMILES notation for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide?
The canonical SMILES for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)C(C)C.
What is the InChIKey of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide?
The InChIKey is GZKAGBRTJKJZJE-PZSFBMDBSA-N. The full InChI is InChI=1S/C42H48F3N5O6S2/c1-26(2)39(49-58(54,55)38-20-19-35(57-38)33-24-36(42(43,44)45)50(5)48-33)41(53)46-31(21-29-15-8-6-9-16-29)23-34(51)32(22-30-17-10-7-11-18-30)47-37(52)25-56-40-27(3)13-12-14-28(40)4/h6-20,24,26,31-32,34,39,49,51H,21-23,25H2,1-5H3,(H,46,53)(H,47,52)/t31-,32-,34-,39-/m0/s1.
What are the key properties of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide?
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide has a molecular weight of 840.00 g/mol, XLogP of 6.37, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]butanamide is sourced from PubChem (CID 134816397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).