2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid

C23H34N2O4 — CID 59718742

IUPAC2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O
InChIInChI=1S/C23H34N2O4/c1-23(2,22(28)29)24-20(26)18-14-17-12-8-3-4-9-13-19(17)25(21(18)27)15-16-10-6-5-7-11-16/h14,16H,3-13,15H2,1-2H3,(H,24,26)(H,28,29)
InChIKeyGHYCZFFOTFFEPA-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.68
Rot. Bonds5

About 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid

2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 59718742) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid
PubChem CID59718742
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O
InChIInChI=1S/C23H34N2O4/c1-23(2,22(28)29)24-20(26)18-14-17-12-8-3-4-9-13-19(17)25(21(18)27)15-16-10-6-5-7-11-16/h14,16H,3-13,15H2,1-2H3,(H,24,26)(H,28,29)
InChIKeyGHYCZFFOTFFEPA-UHFFFAOYSA-N
XLogP3.68
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid (CID 59718742) is 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O.
What is the InChIKey of 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is GHYCZFFOTFFEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-23(2,22(28)29)24-20(26)18-14-17-12-8-3-4-9-13-19(17)25(21(18)27)15-16-10-6-5-7-11-16/h14,16H,3-13,15H2,1-2H3,(H,24,26)(H,28,29).
What are the key properties of 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid?
2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 402.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 59718742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).