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

C24H36N2O4 — CID 67520157

IUPAC(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O
InChIInChI=1S/C24H36N2O4/c1-16(2)21(24(29)30)25-22(27)19-14-18-12-8-3-4-9-13-20(18)26(23(19)28)15-17-10-6-5-7-11-17/h14,16-17,21H,3-13,15H2,1-2H3,(H,25,27)(H,29,30)/t21-/m0/s1
InChIKeyYHNZZKJGERGDQX-NRFANRHFSA-N
MW416.56 g/mol
LogP3.93
Rot. Bonds6

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

(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 67520157) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID67520157
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O
InChIInChI=1S/C24H36N2O4/c1-16(2)21(24(29)30)25-22(27)19-14-18-12-8-3-4-9-13-20(18)26(23(19)28)15-17-10-6-5-7-11-17/h14,16-17,21H,3-13,15H2,1-2H3,(H,25,27)(H,29,30)/t21-/m0/s1
InChIKeyYHNZZKJGERGDQX-NRFANRHFSA-N
XLogP3.93
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid (CID 67520157) is (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is YHNZZKJGERGDQX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-16(2)21(24(29)30)25-22(27)19-14-18-12-8-3-4-9-13-20(18)26(23(19)28)15-17-10-6-5-7-11-17/h14,16-17,21H,3-13,15H2,1-2H3,(H,25,27)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 416.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 67520157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).