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

C26H39N3O5 — CID 67519761

IUPAC2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C26H39N3O5/c1-26(2,25(34)28(3)17-22(30)31)27-23(32)20-15-19-13-9-4-5-10-14-21(19)29(24(20)33)16-18-11-7-6-8-12-18/h15,18H,4-14,16-17H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyQMISJELUCWJKOX-UHFFFAOYSA-N
MW473.61 g/mol
LogP3.14
Rot. Bonds7

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

2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]-methylamino]acetic acid (PubChem CID 67519761) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 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]-methylamino]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]-methylamino]acetic acid
PubChem CID67519761
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C26H39N3O5/c1-26(2,25(34)28(3)17-22(30)31)27-23(32)20-15-19-13-9-4-5-10-14-21(19)29(24(20)33)16-18-11-7-6-8-12-18/h15,18H,4-14,16-17H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyQMISJELUCWJKOX-UHFFFAOYSA-N
XLogP3.14
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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]-methylamino]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]-methylamino]acetic acid (CID 67519761) is 2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]-methylamino]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]-methylamino]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]-methylamino]acetic acid is CN(CC(=O)O)C(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
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]-methylamino]acetic acid?
The InChIKey is QMISJELUCWJKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-26(2,25(34)28(3)17-22(30)31)27-23(32)20-15-19-13-9-4-5-10-14-21(19)29(24(20)33)16-18-11-7-6-8-12-18/h15,18H,4-14,16-17H2,1-3H3,(H,27,32)(H,30,31).
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]-methylamino]acetic acid?
2-[[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]-methylamino]acetic acid has a molecular weight of 473.61 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 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]-methylamino]acetic acid is sourced from PubChem (CID 67519761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).