(2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride

C20H32ClN5O6S — CID 90656604

IUPAC(2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C20H31N5O6S.ClH/c1-4-13(3)18(21)20(28)22-10-17(26)23-14-9-16(19(27)24-29)25(11-14)32(30,31)15-7-5-12(2)6-8-15;/h5-8,13-14,16,18,29H,4,9-11,21H2,1-3H3,(H,22,28)(H,23,26)(H,24,27);1H/t13-,14-,16-,18-;/m0./s1
InChIKeyQVRJGTLBQPBIAT-OYDMLLMWSA-N
MW506.03 g/mol
LogP-0.34
Rot. Bonds9

About (2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 90656604) has the molecular formula C20H32ClN5O6S and a molecular weight of 506.03 g/mol. Its IUPAC name is (2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID90656604
Molecular FormulaC20H32ClN5O6S
Molecular Weight506.03 g/mol
Exact Mass505.18
IUPAC Name(2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C20H31N5O6S.ClH/c1-4-13(3)18(21)20(28)22-10-17(26)23-14-9-16(19(27)24-29)25(11-14)32(30,31)15-7-5-12(2)6-8-15;/h5-8,13-14,16,18,29H,4,9-11,21H2,1-3H3,(H,22,28)(H,23,26)(H,24,27);1H/t13-,14-,16-,18-;/m0./s1
InChIKeyQVRJGTLBQPBIAT-OYDMLLMWSA-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 44315084
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CID 73292709
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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride (CID 90656604) is (2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride is CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(C)cc2)C1.Cl.
What is the InChIKey of (2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is QVRJGTLBQPBIAT-OYDMLLMWSA-N. The full InChI is InChI=1S/C20H31N5O6S.ClH/c1-4-13(3)18(21)20(28)22-10-17(26)23-14-9-16(19(27)24-29)25(11-14)32(30,31)15-7-5-12(2)6-8-15;/h5-8,13-14,16,18,29H,4,9-11,21H2,1-3H3,(H,22,28)(H,23,26)(H,24,27);1H/t13-,14-,16-,18-;/m0./s1.
What are the key properties of (2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-[[2-[[(2S,3S)-2-amino-3-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,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 90656604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).