N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

C24H38N4O5S — CID 91093502

IUPACN-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N(N)S(C)(=O)=O
InChIInChI=1S/C24H38N4O5S/c1-24(2,23(31)28(25)34(3,32)33)26-21(29)19-15-18-13-9-4-5-10-14-20(18)27(22(19)30)16-17-11-7-6-8-12-17/h15,17H,4-14,16,25H2,1-3H3,(H,26,29)
InChIKeyFIHDTKJYAGVLOP-UHFFFAOYSA-N
MW494.66 g/mol
LogP2.26
Rot. Bonds6

About N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 91093502) has the molecular formula C24H38N4O5S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID91093502
Molecular FormulaC24H38N4O5S
Molecular Weight494.66 g/mol
Exact Mass494.26
IUPAC NameN-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N(N)S(C)(=O)=O
InChIInChI=1S/C24H38N4O5S/c1-24(2,23(31)28(25)34(3,32)33)26-21(29)19-15-18-13-9-4-5-10-14-20(18)27(22(19)30)16-17-11-7-6-8-12-17/h15,17H,4-14,16,25H2,1-3H3,(H,26,29)
InChIKeyFIHDTKJYAGVLOP-UHFFFAOYSA-N
XLogP2.26
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The IUPAC name of N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 91093502) is N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N(N)S(C)(=O)=O.
What is the InChIKey of N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is FIHDTKJYAGVLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O5S/c1-24(2,23(31)28(25)34(3,32)33)26-21(29)19-15-18-13-9-4-5-10-14-20(18)27(22(19)30)16-17-11-7-6-8-12-17/h15,17H,4-14,16,25H2,1-3H3,(H,26,29).
What are the key properties of N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[amino(methylsulfonyl)amino]-2-methyl-1-oxopropan-2-yl]-1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 91093502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).