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

C23H34N2O3S — CID 87430829

IUPAC2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanethioic S-acid
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)S
InChIInChI=1S/C23H34N2O3S/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)
InChIKeyVITSKCKKYXTCJH-UHFFFAOYSA-N
MW418.60 g/mol
LogP4.05
Rot. Bonds5

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

2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanethioic S-acid (PubChem CID 87430829) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanethioic S-acid.

Molecular Properties

Compound Name2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanethioic S-acid
PubChem CID87430829
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanethioic S-acid
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)S
InChIInChI=1S/C23H34N2O3S/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)
InChIKeyVITSKCKKYXTCJH-UHFFFAOYSA-N
XLogP4.05
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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-methylpropanethioic S-acid?
The IUPAC name of 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanethioic S-acid (CID 87430829) is 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanethioic S-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-methylpropanethioic S-acid?
The canonical SMILES for 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanethioic S-acid is CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)S.
What is the InChIKey of 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanethioic S-acid?
The InChIKey is VITSKCKKYXTCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3S/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-methylpropanethioic S-acid?
2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanethioic S-acid has a molecular weight of 418.60 g/mol, XLogP of 4.05, 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-methylpropanethioic S-acid is sourced from PubChem (CID 87430829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).