2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide

C25H44N4O5S — CID 137392219

IUPAC2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
SMILESCNCCNC(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CCCCCSC1CC(=O)N(C(C)C)C1=O
InChIInChI=1S/C25H44N4O5S/c1-17(2)29-22(32)16-19(24(29)34)35-14-10-8-9-11-21(31)28(7)18(15-20(30)25(3,4)5)23(33)27-13-12-26-6/h17-19,26H,8-16H2,1-7H3,(H,27,33)
InChIKeyNEFMZTPYGIOIHQ-UHFFFAOYSA-N
MW512.72 g/mol
LogP1.98
Rot. Bonds15

About 2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide

2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide (PubChem CID 137392219) has the molecular formula C25H44N4O5S and a molecular weight of 512.72 g/mol. Its IUPAC name is 2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide.

Molecular Properties

Compound Name2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
PubChem CID137392219
Molecular FormulaC25H44N4O5S
Molecular Weight512.72 g/mol
Exact Mass512.30
IUPAC Name2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
SMILESCNCCNC(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CCCCCSC1CC(=O)N(C(C)C)C1=O
InChIInChI=1S/C25H44N4O5S/c1-17(2)29-22(32)16-19(24(29)34)35-14-10-8-9-11-21(31)28(7)18(15-20(30)25(3,4)5)23(33)27-13-12-26-6/h17-19,26H,8-16H2,1-7H3,(H,27,33)
InChIKeyNEFMZTPYGIOIHQ-UHFFFAOYSA-N
XLogP1.98
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide?
The IUPAC name of 2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide (CID 137392219) is 2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide.
What is the SMILES notation for 2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide?
The canonical SMILES for 2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide is CNCCNC(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CCCCCSC1CC(=O)N(C(C)C)C1=O.
What is the InChIKey of 2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide?
The InChIKey is NEFMZTPYGIOIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O5S/c1-17(2)29-22(32)16-19(24(29)34)35-14-10-8-9-11-21(31)28(7)18(15-20(30)25(3,4)5)23(33)27-13-12-26-6/h17-19,26H,8-16H2,1-7H3,(H,27,33).
What are the key properties of 2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide?
2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide has a molecular weight of 512.72 g/mol, XLogP of 1.98, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide is sourced from PubChem (CID 137392219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).