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

C38H41N3O6 — CID 70317405

IUPACN-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
SMILESCc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)NC(=O)C1CN(c2ccccc2)C(=O)O1
InChIInChI=1S/C38H41N3O6/c1-26-13-12-14-27(2)36(26)46-25-35(43)40-32(22-29-17-8-4-9-18-29)33(42)23-30(21-28-15-6-3-7-16-28)39-37(44)34-24-41(38(45)47-34)31-19-10-5-11-20-31/h3-20,30,32-34,42H,21-25H2,1-2H3,(H,39,44)(H,40,43)/t30?,32?,33-,34?/m0/s1
InChIKeyXSHNENOGALPUOZ-RAAPVVJOSA-N
MW635.76 g/mol
LogP4.91
Rot. Bonds14

About 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

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 (PubChem CID 70317405) has the molecular formula C38H41N3O6 and a molecular weight of 635.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
PubChem CID70317405
Molecular FormulaC38H41N3O6
Molecular Weight635.76 g/mol
Exact Mass635.30
IUPAC NameN-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
SMILESCc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)NC(=O)C1CN(c2ccccc2)C(=O)O1
InChIInChI=1S/C38H41N3O6/c1-26-13-12-14-27(2)36(26)46-25-35(43)40-32(22-29-17-8-4-9-18-29)33(42)23-30(21-28-15-6-3-7-16-28)39-37(44)34-24-41(38(45)47-34)31-19-10-5-11-20-31/h3-20,30,32-34,42H,21-25H2,1-2H3,(H,39,44)(H,40,43)/t30?,32?,33-,34?/m0/s1
InChIKeyXSHNENOGALPUOZ-RAAPVVJOSA-N
XLogP4.91
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.76
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[(3S)-3-hydroxy-5-[[3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butyl]amino]-1,6-diphenylhexan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
CID 143383125
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-[(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-sulfanylideneimidazolidin-1-yl)butanamide
CID 3010244
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
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-oxo-1,3-diazinan-1-yl)-3-(1,3-thiazol-5-yl)propanamide
CID 154665656
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
N-[(2S,3S,5S,8S)-8-acetamido-5-benzyl-3-hydroxy-9-methyl-7-oxo-1-phenyldecan-2-yl]-3-(3-methylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58359122
ethene;N-[(2S,3R)-4-[(8R)-2-fluoro-8-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
CID 123602399
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)NC(=O)C1CN(c2ccccc2)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is XSHNENOGALPUOZ-RAAPVVJOSA-N. The full InChI is InChI=1S/C38H41N3O6/c1-26-13-12-14-27(2)36(26)46-25-35(43)40-32(22-29-17-8-4-9-18-29)33(42)23-30(21-28-15-6-3-7-16-28)39-37(44)34-24-41(38(45)47-34)31-19-10-5-11-20-31/h3-20,30,32-34,42H,21-25H2,1-2H3,(H,39,44)(H,40,43)/t30?,32?,33-,34?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 635.76 g/mol, XLogP of 4.91, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70317405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).