2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid

C26H40N2O4 — CID 67519963

IUPAC2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O
InChIInChI=1S/C26H40N2O4/c1-26(2,3)16-21(25(31)32)27-23(29)20-15-19-13-9-4-5-10-14-22(19)28(24(20)30)17-18-11-7-6-8-12-18/h15,18,21H,4-14,16-17H2,1-3H3,(H,27,29)(H,31,32)
InChIKeyGDCMGPUFEDAFFS-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.71
Rot. Bonds6

About 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid

2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid (PubChem CID 67519963) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid
PubChem CID67519963
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O
InChIInChI=1S/C26H40N2O4/c1-26(2,3)16-21(25(31)32)27-23(29)20-15-19-13-9-4-5-10-14-22(19)28(24(20)30)17-18-11-7-6-8-12-18/h15,18,21H,4-14,16-17H2,1-3H3,(H,27,29)(H,31,32)
InChIKeyGDCMGPUFEDAFFS-UHFFFAOYSA-N
XLogP4.71
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid (CID 67519963) is 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)CC(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]-4,4-dimethylpentanoic acid?
The InChIKey is GDCMGPUFEDAFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-26(2,3)16-21(25(31)32)27-23(29)20-15-19-13-9-4-5-10-14-22(19)28(24(20)30)17-18-11-7-6-8-12-18/h15,18,21H,4-14,16-17H2,1-3H3,(H,27,29)(H,31,32).
What are the key properties of 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid?
2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 444.62 g/mol, XLogP of 4.71, 6 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]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 67519963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).