(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C19H27FN4O4S — CID 118712592

IUPAC(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cnc(NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1
InChIInChI=1S/C19H27FN4O4S/c1-12-8-21-19(29-12)22-17(26)16-7-15(20)10-24(16)18(27)14(9-23(28)11-25)6-13-4-2-3-5-13/h8,11,13-16,28H,2-7,9-10H2,1H3,(H,21,22,26)/t14-,15+,16+/m1/s1
InChIKeyLUYFCYOVGQEOQW-PMPSAXMXSA-N
MW426.51 g/mol
LogP2.37
Rot. Bonds8

About (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 118712592) has the molecular formula C19H27FN4O4S and a molecular weight of 426.51 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID118712592
Molecular FormulaC19H27FN4O4S
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC Name(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cnc(NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1
InChIInChI=1S/C19H27FN4O4S/c1-12-8-21-19(29-12)22-17(26)16-7-15(20)10-24(16)18(27)14(9-23(28)11-25)6-13-4-2-3-5-13/h8,11,13-16,28H,2-7,9-10H2,1H3,(H,21,22,26)/t14-,15+,16+/m1/s1
InChIKeyLUYFCYOVGQEOQW-PMPSAXMXSA-N
XLogP2.37
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 118712592) is (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is Cc1cnc(NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is LUYFCYOVGQEOQW-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H27FN4O4S/c1-12-8-21-19(29-12)22-17(26)16-7-15(20)10-24(16)18(27)14(9-23(28)11-25)6-13-4-2-3-5-13/h8,11,13-16,28H,2-7,9-10H2,1H3,(H,21,22,26)/t14-,15+,16+/m1/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 426.51 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118712592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).