6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide

C22H40N2O4 — CID 158567206

IUPAC6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide
SMILES[3H]C(=O)NC(C(=O)CC(C(=O)NC(CC(C)C)C(=O)CCCC)C(C)C)C(C)C
InChIInChI=1S/C22H40N2O4/c1-8-9-10-19(26)18(11-14(2)3)24-22(28)17(15(4)5)12-20(27)21(16(6)7)23-13-25/h13-18,21H,8-12H2,1-7H3,(H,23,25)(H,24,28)/i13T
InChIKeyUSIBQCHBELYFRT-IYFSJMEXSA-N
MW398.58 g/mol
LogP3.28
Rot. Bonds14

About 6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide

6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide (PubChem CID 158567206) has the molecular formula C22H40N2O4 and a molecular weight of 398.58 g/mol. Its IUPAC name is 6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide.

Molecular Properties

Compound Name6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide
PubChem CID158567206
Molecular FormulaC22H40N2O4
Molecular Weight398.58 g/mol
Exact Mass398.31
IUPAC Name6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide
SMILES[3H]C(=O)NC(C(=O)CC(C(=O)NC(CC(C)C)C(=O)CCCC)C(C)C)C(C)C
InChIInChI=1S/C22H40N2O4/c1-8-9-10-19(26)18(11-14(2)3)24-22(28)17(15(4)5)12-20(27)21(16(6)7)23-13-25/h13-18,21H,8-12H2,1-7H3,(H,23,25)(H,24,28)/i13T
InChIKeyUSIBQCHBELYFRT-IYFSJMEXSA-N
XLogP3.28
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide with MolForge

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Related Compounds

ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate
CID 100966373
N-(5-methyl-2-oxohexan-3-yl)pentanamide
CID 123525185
2-(2-formamidopentanoylamino)-4-methylpentanamide
CID 130441873
methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
CID 142730002
(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
CID 71315121
(5E)-5-ethylidene-2-methyl-4-propan-2-ylnonane
CID 144924130
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxooctanoic acid
CID 11307482
N-[3-methyl-1-oxo-1-[[(4S)-2,6,7-trimethyl-5-oxooct-7-en-4-yl]amino]butan-2-yl]hexanamide
CID 144509201
N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide
CID 58528467
(2S)-4-methyl-2-(methylamino)-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxoheptan-2-yl]amino]pentan-2-yl]pentanamide
CID 156566910
ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
CID 142729958
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 71495651

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide?
The IUPAC name of 6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide (CID 158567206) is 6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide.
What is the SMILES notation for 6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide?
The canonical SMILES for 6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide is [3H]C(=O)NC(C(=O)CC(C(=O)NC(CC(C)C)C(=O)CCCC)C(C)C)C(C)C.
What is the InChIKey of 6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide?
The InChIKey is USIBQCHBELYFRT-IYFSJMEXSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-8-9-10-19(26)18(11-14(2)3)24-22(28)17(15(4)5)12-20(27)21(16(6)7)23-13-25/h13-18,21H,8-12H2,1-7H3,(H,23,25)(H,24,28)/i13T.
What are the key properties of 6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide?
6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide has a molecular weight of 398.58 g/mol, XLogP of 3.28, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(2-methyl-5-oxononan-4-yl)-4-oxo-2-propan-2-yl-5-(tritiocarbonylamino)heptanamide is sourced from PubChem (CID 158567206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).