(2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide

C21H27N3O4S — CID 58582722

IUPAC(2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cs1)[C@H](O)C(=O)NO
InChIInChI=1S/C21H27N3O4S/c1-2-3-10-15(18(25)19(26)23-28)21(27)24-12-7-11-17(24)20-22-16(13-29-20)14-8-5-4-6-9-14/h4-6,8-9,13,15,17-18,25,28H,2-3,7,10-12H2,1H3,(H,23,26)/t15-,17+,18+/m1/s1
InChIKeyKUQNAXBQTGNWIH-NJAFHUGGSA-N
MW417.53 g/mol
LogP3.15
Rot. Bonds8

About (2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide

(2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide (PubChem CID 58582722) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide.

Molecular Properties

Compound Name(2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide
PubChem CID58582722
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cs1)[C@H](O)C(=O)NO
InChIInChI=1S/C21H27N3O4S/c1-2-3-10-15(18(25)19(26)23-28)21(27)24-12-7-11-17(24)20-22-16(13-29-20)14-8-5-4-6-9-14/h4-6,8-9,13,15,17-18,25,28H,2-3,7,10-12H2,1H3,(H,23,26)/t15-,17+,18+/m1/s1
InChIKeyKUQNAXBQTGNWIH-NJAFHUGGSA-N
XLogP3.15
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide?
The IUPAC name of (2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide (CID 58582722) is (2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide.
What is the SMILES notation for (2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide?
The canonical SMILES for (2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide is CCCC[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cs1)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide?
The InChIKey is KUQNAXBQTGNWIH-NJAFHUGGSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-2-3-10-15(18(25)19(26)23-28)21(27)24-12-7-11-17(24)20-22-16(13-29-20)14-8-5-4-6-9-14/h4-6,8-9,13,15,17-18,25,28H,2-3,7,10-12H2,1H3,(H,23,26)/t15-,17+,18+/m1/s1.
What are the key properties of (2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide?
(2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide has a molecular weight of 417.53 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,2-dihydroxy-3-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]heptanamide is sourced from PubChem (CID 58582722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).