(3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide

C15H22N2O4S — CID 59317201

IUPAC(3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCCCC(C)NC(=O)C1[C@H](O)[C@@H](O)CN1C(=O)c1ccsc1
InChIInChI=1S/C15H22N2O4S/c1-3-4-9(2)16-14(20)12-13(19)11(18)7-17(12)15(21)10-5-6-22-8-10/h5-6,8-9,11-13,18-19H,3-4,7H2,1-2H3,(H,16,20)/t9?,11-,12?,13+/m0/s1
InChIKeyIZZOORWVBJXBOU-AFLLORQCSA-N
MW326.42 g/mol
LogP0.60
Rot. Bonds5

About (3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide

(3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 59317201) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID59317201
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCCCC(C)NC(=O)C1[C@H](O)[C@@H](O)CN1C(=O)c1ccsc1
InChIInChI=1S/C15H22N2O4S/c1-3-4-9(2)16-14(20)12-13(19)11(18)7-17(12)15(21)10-5-6-22-8-10/h5-6,8-9,11-13,18-19H,3-4,7H2,1-2H3,(H,16,20)/t9?,11-,12?,13+/m0/s1
InChIKeyIZZOORWVBJXBOU-AFLLORQCSA-N
XLogP0.60
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide (CID 59317201) is (3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide is CCCC(C)NC(=O)C1[C@H](O)[C@@H](O)CN1C(=O)c1ccsc1.
What is the InChIKey of (3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is IZZOORWVBJXBOU-AFLLORQCSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-4-9(2)16-14(20)12-13(19)11(18)7-17(12)15(21)10-5-6-22-8-10/h5-6,8-9,11-13,18-19H,3-4,7H2,1-2H3,(H,16,20)/t9?,11-,12?,13+/m0/s1.
What are the key properties of (3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide?
(3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dihydroxy-N-pentan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59317201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).