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

C26H40N2O4 — CID 67520000

IUPAC3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C26H40N2O4/c1-18(2)14-21(16-24(29)30)27-25(31)22-15-20-12-8-3-4-9-13-23(20)28(26(22)32)17-19-10-6-5-7-11-19/h15,18-19,21H,3-14,16-17H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyXMACYFHMCMZYOK-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.71
Rot. Bonds8

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

3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid (PubChem CID 67520000) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid
PubChem CID67520000
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C26H40N2O4/c1-18(2)14-21(16-24(29)30)27-25(31)22-15-20-12-8-3-4-9-13-23(20)28(26(22)32)17-19-10-6-5-7-11-19/h15,18-19,21H,3-14,16-17H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyXMACYFHMCMZYOK-UHFFFAOYSA-N
XLogP4.71
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid?
The IUPAC name of 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid (CID 67520000) is 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid?
The canonical SMILES for 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid is CC(C)CC(CC(=O)O)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid?
The InChIKey is XMACYFHMCMZYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-18(2)14-21(16-24(29)30)27-25(31)22-15-20-12-8-3-4-9-13-23(20)28(26(22)32)17-19-10-6-5-7-11-19/h15,18-19,21H,3-14,16-17H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid?
3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid has a molecular weight of 444.62 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 67520000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).