N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide

C32H45F3N6O6S — CID 166455519

IUPACN-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide
SMILESCCCC(C)(C(CC)NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2sc(C(F)(F)F)nc2C)c1=O)C(C)(C)C
InChIInChI=1S/C32H45F3N6O6S/c1-9-15-31(7,30(4,5)6)22(10-2)40-23(43)17-41-16-11-12-20(28(41)47)39-25(44)19(13-14-21(42)26(45)36-8)38-27(46)24-18(3)37-29(48-24)32(33,34)35/h11-12,16,19,22H,9-10,13-15,17H2,1-8H3,(H,36,45)(H,38,46)(H,39,44)(H,40,43)
InChIKeyRQSUPSYFEWVYQN-UHFFFAOYSA-N
MW698.81 g/mol
LogP4.21
Rot. Bonds15

About N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide

N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide (PubChem CID 166455519) has the molecular formula C32H45F3N6O6S and a molecular weight of 698.81 g/mol. Its IUPAC name is N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide.

Molecular Properties

Compound NameN-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide
PubChem CID166455519
Molecular FormulaC32H45F3N6O6S
Molecular Weight698.81 g/mol
Exact Mass698.31
IUPAC NameN-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide
SMILESCCCC(C)(C(CC)NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2sc(C(F)(F)F)nc2C)c1=O)C(C)(C)C
InChIInChI=1S/C32H45F3N6O6S/c1-9-15-31(7,30(4,5)6)22(10-2)40-23(43)17-41-16-11-12-20(28(41)47)39-25(44)19(13-14-21(42)26(45)36-8)38-27(46)24-18(3)37-29(48-24)32(33,34)35/h11-12,16,19,22H,9-10,13-15,17H2,1-8H3,(H,36,45)(H,38,46)(H,39,44)(H,40,43)
InChIKeyRQSUPSYFEWVYQN-UHFFFAOYSA-N
XLogP4.21
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.81
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide?
The IUPAC name of N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide (CID 166455519) is N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide.
What is the SMILES notation for N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide?
The canonical SMILES for N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide is CCCC(C)(C(CC)NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2sc(C(F)(F)F)nc2C)c1=O)C(C)(C)C.
What is the InChIKey of N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide?
The InChIKey is RQSUPSYFEWVYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F3N6O6S/c1-9-15-31(7,30(4,5)6)22(10-2)40-23(43)17-41-16-11-12-20(28(41)47)39-25(44)19(13-14-21(42)26(45)36-8)38-27(46)24-18(3)37-29(48-24)32(33,34)35/h11-12,16,19,22H,9-10,13-15,17H2,1-8H3,(H,36,45)(H,38,46)(H,39,44)(H,40,43).
What are the key properties of N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide?
N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide has a molecular weight of 698.81 g/mol, XLogP of 4.21, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(4-tert-butyl-4-methylheptan-3-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide is sourced from PubChem (CID 166455519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).