6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid

C35H47N3O6 — CID 101014983

IUPAC6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid
SMILESCCCCCCCCCC(=O)NC(CCCCN(Cc1ccccc1)C(=O)c1nc(-c2ccc(OC)cc2)oc1C)C(=O)O
InChIInChI=1S/C35H47N3O6/c1-4-5-6-7-8-9-13-19-31(39)36-30(35(41)42)18-14-15-24-38(25-27-16-11-10-12-17-27)34(40)32-26(2)44-33(37-32)28-20-22-29(43-3)23-21-28/h10-12,16-17,20-23,30H,4-9,13-15,18-19,24-25H2,1-3H3,(H,36,39)(H,41,42)
InChIKeyACNDGSUOAXSVIP-UHFFFAOYSA-N
MW605.78 g/mol
LogP7.18
Rot. Bonds20

About 6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid

6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid (PubChem CID 101014983) has the molecular formula C35H47N3O6 and a molecular weight of 605.78 g/mol. Its IUPAC name is 6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid
PubChem CID101014983
Molecular FormulaC35H47N3O6
Molecular Weight605.78 g/mol
Exact Mass605.35
IUPAC Name6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid
SMILESCCCCCCCCCC(=O)NC(CCCCN(Cc1ccccc1)C(=O)c1nc(-c2ccc(OC)cc2)oc1C)C(=O)O
InChIInChI=1S/C35H47N3O6/c1-4-5-6-7-8-9-13-19-31(39)36-30(35(41)42)18-14-15-24-38(25-27-16-11-10-12-17-27)34(40)32-26(2)44-33(37-32)28-20-22-29(43-3)23-21-28/h10-12,16-17,20-23,30H,4-9,13-15,18-19,24-25H2,1-3H3,(H,36,39)(H,41,42)
InChIKeyACNDGSUOAXSVIP-UHFFFAOYSA-N
XLogP7.18
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid
CID 101014992
2-(decanoylamino)-6-[[5-methyl-2-(2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 101014987
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
2-(decanoylamino)-5-[3-[(2,5-diphenyl-1,3-oxazole-4-carbonyl)amino]propylamino]-5-oxopentanoic acid
CID 101061868
2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid
CID 101015975
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid
CID 101015981
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 44570996
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid?
The IUPAC name of 6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid (CID 101014983) is 6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid.
What is the SMILES notation for 6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid?
The canonical SMILES for 6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid is CCCCCCCCCC(=O)NC(CCCCN(Cc1ccccc1)C(=O)c1nc(-c2ccc(OC)cc2)oc1C)C(=O)O.
What is the InChIKey of 6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid?
The InChIKey is ACNDGSUOAXSVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O6/c1-4-5-6-7-8-9-13-19-31(39)36-30(35(41)42)18-14-15-24-38(25-27-16-11-10-12-17-27)34(40)32-26(2)44-33(37-32)28-20-22-29(43-3)23-21-28/h10-12,16-17,20-23,30H,4-9,13-15,18-19,24-25H2,1-3H3,(H,36,39)(H,41,42).
What are the key properties of 6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid?
6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid has a molecular weight of 605.78 g/mol, XLogP of 7.18, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-(decanoylamino)hexanoic acid is sourced from PubChem (CID 101014983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).