(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

C39H48N4O6S2 — CID 91416507

IUPAC(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
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)Cn1c(O)csc1=S
InChIInChI=1S/C39H48N4O6S2/c1-25(2)18-32(41-34(45)22-43-36(47)24-51-39(43)50)38(48)42-31(20-29-16-9-6-10-17-29)33(44)21-30(19-28-14-7-5-8-15-28)40-35(46)23-49-37-26(3)12-11-13-27(37)4/h5-17,24-25,30-33,44,47H,18-23H2,1-4H3,(H,40,46)(H,41,45)(H,42,48)/t30-,31-,32-,33-/m0/s1
InChIKeyLJOULZIZCKPYAP-YRCZKMHPSA-N
MW732.97 g/mol
LogP5.42
Rot. Bonds18

About (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

(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 (PubChem CID 91416507) has the molecular formula C39H48N4O6S2 and a molecular weight of 732.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91416507
Molecular FormulaC39H48N4O6S2
Molecular Weight732.97 g/mol
Exact Mass732.30
IUPAC Name(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
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)Cn1c(O)csc1=S
InChIInChI=1S/C39H48N4O6S2/c1-25(2)18-32(41-34(45)22-43-36(47)24-51-39(43)50)38(48)42-31(20-29-16-9-6-10-17-29)33(44)21-30(19-28-14-7-5-8-15-28)40-35(46)23-49-37-26(3)12-11-13-27(37)4/h5-17,24-25,30-33,44,47H,18-23H2,1-4H3,(H,40,46)(H,41,45)(H,42,48)/t30-,31-,32-,33-/m0/s1
InChIKeyLJOULZIZCKPYAP-YRCZKMHPSA-N
XLogP5.42
TPSA141.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.97
LogP ≤ 55.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
6-chloro-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]-3,4-dihydro-2H-chromene-4-carboxamide
CID 11549500
(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
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
(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,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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)Cn1c(O)csc1=S.
What is the InChIKey of (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?
The InChIKey is LJOULZIZCKPYAP-YRCZKMHPSA-N. The full InChI is InChI=1S/C39H48N4O6S2/c1-25(2)18-32(41-34(45)22-43-36(47)24-51-39(43)50)38(48)42-31(20-29-16-9-6-10-17-29)33(44)21-30(19-28-14-7-5-8-15-28)40-35(46)23-49-37-26(3)12-11-13-27(37)4/h5-17,24-25,30-33,44,47H,18-23H2,1-4H3,(H,40,46)(H,41,45)(H,42,48)/t30-,31-,32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 732.97 g/mol, XLogP of 5.42, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91416507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).