(2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide

C22H31N3O5 — CID 23520219

IUPAC(2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)CCC2)[C@H](O)C(=O)NO
InChIInChI=1S/C22H31N3O5/c1-2-3-8-17(19(26)21(28)24-30)22(29)25-12-5-9-18(25)20(27)23-16-11-10-14-6-4-7-15(14)13-16/h10-11,13,17-19,26,30H,2-9,12H2,1H3,(H,23,27)(H,24,28)/t17-,18+,19+/m1/s1
InChIKeyYTFXWQMARLRUAV-QYZOEREBSA-N
MW417.51 g/mol
LogP1.78
Rot. Bonds8

About (2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide

(2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 23520219) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
PubChem CID23520219
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)CCC2)[C@H](O)C(=O)NO
InChIInChI=1S/C22H31N3O5/c1-2-3-8-17(19(26)21(28)24-30)22(29)25-12-5-9-18(25)20(27)23-16-11-10-14-6-4-7-15(14)13-16/h10-11,13,17-19,26,30H,2-9,12H2,1H3,(H,23,27)(H,24,28)/t17-,18+,19+/m1/s1
InChIKeyYTFXWQMARLRUAV-QYZOEREBSA-N
XLogP1.78
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

(2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 23520290
(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(1H-imidazol-2-yl)pyrrolidine-2-carboxamide
CID 23520217
(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide
CID 23520183
N-(4-tert-butylphenyl)-1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 22666996
1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 59908571
(2S)-1-[(2S)-2-[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(3-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 23520269
(2S,3R)-N,2-dihydroxy-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]heptanamide
CID 23520223
1-[2-[1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 22666965
1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59908496
(2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide
CID 23520292
N,2-dihydroxy-3-[2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]heptanamide
CID 23591393
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide
CID 23520271

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide (CID 23520219) is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide is CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)CCC2)[C@H](O)C(=O)NO.
What is the InChIKey of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is YTFXWQMARLRUAV-QYZOEREBSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-2-3-8-17(19(26)21(28)24-30)22(29)25-12-5-9-18(25)20(27)23-16-11-10-14-6-4-7-15(14)13-16/h10-11,13,17-19,26,30H,2-9,12H2,1H3,(H,23,27)(H,24,28)/t17-,18+,19+/m1/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23520219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).