1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide

C17H33N3O3S — CID 123519576

IUPAC1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide
SMILESCSCCC(CO)NC(=O)C1CCCN1CC(NC(C)=O)C(C)C
InChIInChI=1S/C17H33N3O3S/c1-12(2)15(18-13(3)22)10-20-8-5-6-16(20)17(23)19-14(11-21)7-9-24-4/h12,14-16,21H,5-11H2,1-4H3,(H,18,22)(H,19,23)
InChIKeyICPJEFMMQYOICG-UHFFFAOYSA-N
MW359.54 g/mol
LogP0.84
Rot. Bonds10

About 1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide

1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 123519576) has the molecular formula C17H33N3O3S and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide
PubChem CID123519576
Molecular FormulaC17H33N3O3S
Molecular Weight359.54 g/mol
Exact Mass359.22
IUPAC Name1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide
SMILESCSCCC(CO)NC(=O)C1CCCN1CC(NC(C)=O)C(C)C
InChIInChI=1S/C17H33N3O3S/c1-12(2)15(18-13(3)22)10-20-8-5-6-16(20)17(23)19-14(11-21)7-9-24-4/h12,14-16,21H,5-11H2,1-4H3,(H,18,22)(H,19,23)
InChIKeyICPJEFMMQYOICG-UHFFFAOYSA-N
XLogP0.84
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide (CID 123519576) is 1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide is CSCCC(CO)NC(=O)C1CCCN1CC(NC(C)=O)C(C)C.
What is the InChIKey of 1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is ICPJEFMMQYOICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3S/c1-12(2)15(18-13(3)22)10-20-8-5-6-16(20)17(23)19-14(11-21)7-9-24-4/h12,14-16,21H,5-11H2,1-4H3,(H,18,22)(H,19,23).
What are the key properties of 1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide?
1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 359.54 g/mol, XLogP of 0.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamido-3-methylbutyl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123519576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).