N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide

C26H34F3N7O6 — CID 135186683

IUPACN-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide
SMILESCCC(CC)CNC(=O)Cn1cc(C(F)(F)F)cc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2cncn2C)c1=O
InChIInChI=1S/C26H34F3N7O6/c1-5-15(6-2)10-32-21(38)13-36-12-16(26(27,28)29)9-18(25(36)42)34-22(39)17(7-8-20(37)24(41)30-3)33-23(40)19-11-31-14-35(19)4/h9,11-12,14-15,17H,5-8,10,13H2,1-4H3,(H,30,41)(H,32,38)(H,33,40)(H,34,39)
InChIKeyUIAZPAHCSMKBFX-UHFFFAOYSA-N
MW597.60 g/mol
LogP0.99
Rot. Bonds14

About N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide

N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide (PubChem CID 135186683) has the molecular formula C26H34F3N7O6 and a molecular weight of 597.60 g/mol. Its IUPAC name is N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

Compound NameN-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide
PubChem CID135186683
Molecular FormulaC26H34F3N7O6
Molecular Weight597.60 g/mol
Exact Mass597.25
IUPAC NameN-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide
SMILESCCC(CC)CNC(=O)Cn1cc(C(F)(F)F)cc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2cncn2C)c1=O
InChIInChI=1S/C26H34F3N7O6/c1-5-15(6-2)10-32-21(38)13-36-12-16(26(27,28)29)9-18(25(36)42)34-22(39)17(7-8-20(37)24(41)30-3)33-23(40)19-11-31-14-35(19)4/h9,11-12,14-15,17H,5-8,10,13H2,1-4H3,(H,30,41)(H,32,38)(H,33,40)(H,34,39)
InChIKeyUIAZPAHCSMKBFX-UHFFFAOYSA-N
XLogP0.99
TPSA173.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.60
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
The IUPAC name of N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide (CID 135186683) is N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide.
What is the SMILES notation for N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
The canonical SMILES for N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide is CCC(CC)CNC(=O)Cn1cc(C(F)(F)F)cc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2cncn2C)c1=O.
What is the InChIKey of N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
The InChIKey is UIAZPAHCSMKBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O6/c1-5-15(6-2)10-32-21(38)13-36-12-16(26(27,28)29)9-18(25(36)42)34-22(39)17(7-8-20(37)24(41)30-3)33-23(40)19-11-31-14-35(19)4/h9,11-12,14-15,17H,5-8,10,13H2,1-4H3,(H,30,41)(H,32,38)(H,33,40)(H,34,39).
What are the key properties of N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide?
N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 597.60 g/mol, XLogP of 0.99, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-N'-methyl-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 135186683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).