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

C19H26N4O4S — CID 118712585

IUPAC(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide
SMILESCc1cnc(NC(=O)[C@@H]2C=CCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1
InChIInChI=1S/C19H26N4O4S/c1-13-10-20-19(28-13)21-17(25)16-7-4-8-23(16)18(26)15(11-22(27)12-24)9-14-5-2-3-6-14/h4,7,10,12,14-16,27H,2-3,5-6,8-9,11H2,1H3,(H,20,21,25)/t15-,16+/m1/s1
InChIKeyMHBUAGISKLBOEJ-CVEARBPZSA-N
MW406.51 g/mol
LogP2.20
Rot. Bonds8

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

(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide (PubChem CID 118712585) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide
PubChem CID118712585
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide
SMILESCc1cnc(NC(=O)[C@@H]2C=CCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1
InChIInChI=1S/C19H26N4O4S/c1-13-10-20-19(28-13)21-17(25)16-7-4-8-23(16)18(26)15(11-22(27)12-24)9-14-5-2-3-6-14/h4,7,10,12,14-16,27H,2-3,5-6,8-9,11H2,1H3,(H,20,21,25)/t15-,16+/m1/s1
InChIKeyMHBUAGISKLBOEJ-CVEARBPZSA-N
XLogP2.20
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.20
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': 'isolated_alkene', '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)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide (CID 118712585) is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide is Cc1cnc(NC(=O)[C@@H]2C=CCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1.
What is the InChIKey of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is MHBUAGISKLBOEJ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-13-10-20-19(28-13)21-17(25)16-7-4-8-23(16)18(26)15(11-22(27)12-24)9-14-5-2-3-6-14/h4,7,10,12,14-16,27H,2-3,5-6,8-9,11H2,1H3,(H,20,21,25)/t15-,16+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide?
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 118712585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).