2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid

C29H47NO8S — CID 89221736

IUPAC2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid
SMILESCOC(C)C(=O)C(C)(C)C(C)(C)OCCCCC(CC(=O)Nc1ccc(C)cc1S(=O)(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C29H47NO8S/c1-19-14-15-22(23(17-19)39(34,35)36)30-24(31)18-21(26(33)27(3,4)5)13-11-12-16-38-29(8,9)28(6,7)25(32)20(2)37-10/h14-15,17,20-21H,11-13,16,18H2,1-10H3,(H,30,31)(H,34,35,36)
InChIKeyKBAPCVCSGMWVNI-UHFFFAOYSA-N
MW569.76 g/mol
LogP5.40
Rot. Bonds15

About 2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid

2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid (PubChem CID 89221736) has the molecular formula C29H47NO8S and a molecular weight of 569.76 g/mol. Its IUPAC name is 2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid
PubChem CID89221736
Molecular FormulaC29H47NO8S
Molecular Weight569.76 g/mol
Exact Mass569.30
IUPAC Name2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid
SMILESCOC(C)C(=O)C(C)(C)C(C)(C)OCCCCC(CC(=O)Nc1ccc(C)cc1S(=O)(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C29H47NO8S/c1-19-14-15-22(23(17-19)39(34,35)36)30-24(31)18-21(26(33)27(3,4)5)13-11-12-16-38-29(8,9)28(6,7)25(32)20(2)37-10/h14-15,17,20-21H,11-13,16,18H2,1-10H3,(H,30,31)(H,34,35,36)
InChIKeyKBAPCVCSGMWVNI-UHFFFAOYSA-N
XLogP5.40
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.76
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid (CID 89221736) is 2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid is COC(C)C(=O)C(C)(C)C(C)(C)OCCCCC(CC(=O)Nc1ccc(C)cc1S(=O)(=O)O)C(=O)C(C)(C)C.
What is the InChIKey of 2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid?
The InChIKey is KBAPCVCSGMWVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO8S/c1-19-14-15-22(23(17-19)39(34,35)36)30-24(31)18-21(26(33)27(3,4)5)13-11-12-16-38-29(8,9)28(6,7)25(32)20(2)37-10/h14-15,17,20-21H,11-13,16,18H2,1-10H3,(H,30,31)(H,34,35,36).
What are the key properties of 2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid?
2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid has a molecular weight of 569.76 g/mol, XLogP of 5.40, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-dimethylpropanoyl)-7-(5-methoxy-2,3,3-trimethyl-4-oxohexan-2-yl)oxyheptanoyl]amino]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 89221736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).