N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide

C21H37N3O5S — CID 145402100

IUPACN-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide
SMILESCC(OCCC(C)(C)N1C(=O)CC(S)C1=O)C(=O)NC(C)(C)CC(C)(C)C(N)C=O
InChIInChI=1S/C21H37N3O5S/c1-13(17(27)23-20(4,5)12-19(2,3)15(22)11-25)29-9-8-21(6,7)24-16(26)10-14(30)18(24)28/h11,13-15,30H,8-10,12,22H2,1-7H3,(H,23,27)
InChIKeyAQSPNFNICKWZPI-UHFFFAOYSA-N
MW443.61 g/mol
LogP1.45
Rot. Bonds11

About N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide

N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide (PubChem CID 145402100) has the molecular formula C21H37N3O5S and a molecular weight of 443.61 g/mol. Its IUPAC name is N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide.

Molecular Properties

Compound NameN-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide
PubChem CID145402100
Molecular FormulaC21H37N3O5S
Molecular Weight443.61 g/mol
Exact Mass443.25
IUPAC NameN-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide
SMILESCC(OCCC(C)(C)N1C(=O)CC(S)C1=O)C(=O)NC(C)(C)CC(C)(C)C(N)C=O
InChIInChI=1S/C21H37N3O5S/c1-13(17(27)23-20(4,5)12-19(2,3)15(22)11-25)29-9-8-21(6,7)24-16(26)10-14(30)18(24)28/h11,13-15,30H,8-10,12,22H2,1-7H3,(H,23,27)
InChIKeyAQSPNFNICKWZPI-UHFFFAOYSA-N
XLogP1.45
TPSA118.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-hydrazinyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 143938618
N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide
CID 145189441
4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-3-methylbutoxy]-N-ethyl-4-methylpentanamide
CID 171558009
N-(1-amino-2-methylpropan-2-yl)-2-butoxypropanamide;hydrochloride
CID 119524579
N-(1-amino-2-methylpropan-2-yl)-2-(3-methylbutoxy)propanamide;hydrochloride
CID 119523589
N-(2,4,4,5-tetramethylhexan-2-yl)acetamide
CID 142527857
2-aminooxy-N-(2-methylbutan-2-yl)propanamide
CID 79426922
2-amino-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide
CID 139298143
3-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-methylbutanal
CID 138531855
4-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2,2,4-trimethylpentanoyl iodide
CID 156889459
4-(2,3-dimethylbutan-2-yloxy)-2,2-dimethyl-N-(2,4,4,5-tetramethylhexan-2-yl)butanamide
CID 170094257
2-[(1-aminocycloheptyl)methoxy]-N-(2-methylbutan-2-yl)propanamide
CID 64548742

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide?
The IUPAC name of N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide (CID 145402100) is N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide.
What is the SMILES notation for N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide?
The canonical SMILES for N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide is CC(OCCC(C)(C)N1C(=O)CC(S)C1=O)C(=O)NC(C)(C)CC(C)(C)C(N)C=O.
What is the InChIKey of N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide?
The InChIKey is AQSPNFNICKWZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O5S/c1-13(17(27)23-20(4,5)12-19(2,3)15(22)11-25)29-9-8-21(6,7)24-16(26)10-14(30)18(24)28/h11,13-15,30H,8-10,12,22H2,1-7H3,(H,23,27).
What are the key properties of N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide?
N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide has a molecular weight of 443.61 g/mol, XLogP of 1.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2,4,4-trimethyl-6-oxohexan-2-yl)-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-3-methylbutoxy]propanamide is sourced from PubChem (CID 145402100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).