(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride

C20H32ClN5O6S — CID 90656586

IUPAC(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C[C@H]2C(=O)NO)cc1.Cl
InChIInChI=1S/C20H31N5O6S.ClH/c1-12(2)8-16(21)19(27)22-10-18(26)23-14-9-17(20(28)24-29)25(11-14)32(30,31)15-6-4-13(3)5-7-15;/h4-7,12,14,16-17,29H,8-11,21H2,1-3H3,(H,22,27)(H,23,26)(H,24,28);1H/t14-,16-,17-;/m0./s1
InChIKeyVYBGLOQAJNUSCH-BDURURIASA-N
MW506.03 g/mol
LogP-0.34
Rot. Bonds9

About (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 90656586) has the molecular formula C20H32ClN5O6S and a molecular weight of 506.03 g/mol. Its IUPAC name is (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID90656586
Molecular FormulaC20H32ClN5O6S
Molecular Weight506.03 g/mol
Exact Mass505.18
IUPAC Name(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C[C@H]2C(=O)NO)cc1.Cl
InChIInChI=1S/C20H31N5O6S.ClH/c1-12(2)8-16(21)19(27)22-10-18(26)23-14-9-17(20(28)24-29)25(11-14)32(30,31)15-6-4-13(3)5-7-15;/h4-7,12,14,16-17,29H,8-11,21H2,1-3H3,(H,22,27)(H,23,26)(H,24,28);1H/t14-,16-,17-;/m0./s1
InChIKeyVYBGLOQAJNUSCH-BDURURIASA-N
XLogP-0.34
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.03
LogP ≤ 5-0.34
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

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CID 6539693
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CID 6539695
(2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-4-(1-formamido-1-methylethan-1-aminium)-N-hydroxybutanamide
CID 6539697
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CID 10600908
1-(4-Pentyl-benzenesulfonyl)-4-piperidin-1-yl-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10693592
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[[(E)-2-phenylethenyl]sulfonylamino]butanediamide
CID 10994673
7-Benzenesulfonyl-12-isobutyl-13-oxo-1,7diaza-cyclotridecane-2,11-dicarboxylic acid 11-hydroxyamide 2-methylamide
CID 11081788
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CID 44315084
(2S,11S,12R)-11-N-hydroxy-2-N-methyl-12-(2-methylpropyl)-13-oxo-7-(2,4,6-trimethylphenyl)sulfonyl-1,7-diazacyclotridecane-2,11-dicarboxamide
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CID 162677454

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride (CID 90656586) is (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride is Cc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C[C@H]2C(=O)NO)cc1.Cl.
What is the InChIKey of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is VYBGLOQAJNUSCH-BDURURIASA-N. The full InChI is InChI=1S/C20H31N5O6S.ClH/c1-12(2)8-16(21)19(27)22-10-18(26)23-14-9-17(20(28)24-29)25(11-14)32(30,31)15-6-4-13(3)5-7-15;/h4-7,12,14,16-17,29H,8-11,21H2,1-3H3,(H,22,27)(H,23,26)(H,24,28);1H/t14-,16-,17-;/m0./s1.
What are the key properties of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 506.03 g/mol, XLogP of -0.34, 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]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 90656586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).