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

C25H37N3O5 — CID 67520284

IUPAC2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCC(=O)O
InChIInChI=1S/C25H37N3O5/c1-25(2,24(33)26-15-21(29)30)27-22(31)19-14-18-12-8-3-4-9-13-20(18)28(23(19)32)16-17-10-6-5-7-11-17/h14,17H,3-13,15-16H2,1-2H3,(H,26,33)(H,27,31)(H,29,30)
InChIKeyAZIWIICQCIRNGS-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.80
Rot. Bonds7

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

2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid (PubChem CID 67520284) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid
PubChem CID67520284
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Name2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCC(=O)O
InChIInChI=1S/C25H37N3O5/c1-25(2,24(33)26-15-21(29)30)27-22(31)19-14-18-12-8-3-4-9-13-20(18)28(23(19)32)16-17-10-6-5-7-11-17/h14,17H,3-13,15-16H2,1-2H3,(H,26,33)(H,27,31)(H,29,30)
InChIKeyAZIWIICQCIRNGS-UHFFFAOYSA-N
XLogP2.80
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid (CID 67520284) is 2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid is CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid?
The InChIKey is AZIWIICQCIRNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-25(2,24(33)26-15-21(29)30)27-22(31)19-14-18-12-8-3-4-9-13-20(18)28(23(19)32)16-17-10-6-5-7-11-17/h14,17H,3-13,15-16H2,1-2H3,(H,26,33)(H,27,31)(H,29,30).
What are the key properties of 2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid?
2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid has a molecular weight of 459.59 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid is sourced from PubChem (CID 67520284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).