(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride

C19H29Cl2N5O6S — CID 90656578

IUPAC(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C19H28ClN5O6S.ClH/c1-11(2)7-15(21)18(27)22-9-17(26)23-13-8-16(19(28)24-29)25(10-13)32(30,31)14-5-3-12(20)4-6-14;/h3-6,11,13,15-16,29H,7-10,21H2,1-2H3,(H,22,27)(H,23,26)(H,24,28);1H/t13-,15-,16-;/m0./s1
InChIKeyGXSCUJTUGROEHG-GEUPQXMHSA-N
MW526.44 g/mol
LogP0.00
Rot. Bonds9

About (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride (PubChem CID 90656578) has the molecular formula C19H29Cl2N5O6S and a molecular weight of 526.44 g/mol. Its IUPAC name is (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
PubChem CID90656578
Molecular FormulaC19H29Cl2N5O6S
Molecular Weight526.44 g/mol
Exact Mass525.12
IUPAC Name(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C19H28ClN5O6S.ClH/c1-11(2)7-15(21)18(27)22-9-17(26)23-13-8-16(19(28)24-29)25(10-13)32(30,31)14-5-3-12(20)4-6-14;/h3-6,11,13,15-16,29H,7-10,21H2,1-2H3,(H,22,27)(H,23,26)(H,24,28);1H/t13-,15-,16-;/m0./s1
InChIKeyGXSCUJTUGROEHG-GEUPQXMHSA-N
XLogP0.00
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 50.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

4-chloro-N-[(3S,5S)-5-{[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]carbonyl}pyrrolidin-3-yl]benzene-1-sulfonamide
CID 23645916
Bes(3,5-diCl)-Ile-Nva-NHOH
CID 155884495
(2R,3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10602511
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanamide
CID 11111892
4-chloro-N-(3-methylbutyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444081
1-(4-Chloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid cyclohexylamide
CID 3154066
2-[(4-chlorophenyl)sulfonylamino]-N-(cyclohexylmethyl)pentanediamide
CID 4233551
(2R,3S)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10530046
Bes(4-Cl)-Val-DL-Pro-DL-Val-CF3
CID 44298819
2-(4-Chloro-benzenesulfonylamino)-N-(1-formyl-3-methyl-butyl)-3-methyl-butyramide
CID 44381745
4-chloro-N-(5-methylhexyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 44444083
(2R)-2-[(4-chlorophenyl)sulfonyl-ethylamino]-4-methylpentanamide
CID 71456878

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride (CID 90656578) is (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride is CC(C)C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl.
What is the InChIKey of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is GXSCUJTUGROEHG-GEUPQXMHSA-N. The full InChI is InChI=1S/C19H28ClN5O6S.ClH/c1-11(2)7-15(21)18(27)22-9-17(26)23-13-8-16(19(28)24-29)25(10-13)32(30,31)14-5-3-12(20)4-6-14;/h3-6,11,13,15-16,29H,7-10,21H2,1-2H3,(H,22,27)(H,23,26)(H,24,28);1H/t13-,15-,16-;/m0./s1.
What are the key properties of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 526.44 g/mol, XLogP of 0.00, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 90656578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).