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

C23H30ClN5O6S — CID 90656558

IUPAC(2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]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)Cc3ccccc3)C[C@H]2C(=O)NO)cc1.Cl
InChIInChI=1S/C23H29N5O6S.ClH/c1-15-7-9-18(10-8-15)35(33,34)28-14-17(12-20(28)23(31)27-32)26-21(29)13-25-22(30)19(24)11-16-5-3-2-4-6-16;/h2-10,17,19-20,32H,11-14,24H2,1H3,(H,25,30)(H,26,29)(H,27,31);1H/t17-,19-,20-;/m0./s1
InChIKeyRRFJPUAEZOZHTG-QEXYDYNRSA-N
MW540.04 g/mol
LogP-0.14
Rot. Bonds9

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

(2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 90656558) has the molecular formula C23H30ClN5O6S and a molecular weight of 540.04 g/mol. Its IUPAC name is (2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID90656558
Molecular FormulaC23H30ClN5O6S
Molecular Weight540.04 g/mol
Exact Mass539.16
IUPAC Name(2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]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)Cc3ccccc3)C[C@H]2C(=O)NO)cc1.Cl
InChIInChI=1S/C23H29N5O6S.ClH/c1-15-7-9-18(10-8-15)35(33,34)28-14-17(12-20(28)23(31)27-32)26-21(29)13-25-22(30)19(24)11-16-5-3-2-4-6-16;/h2-10,17,19-20,32H,11-14,24H2,1H3,(H,25,30)(H,26,29)(H,27,31);1H/t17-,19-,20-;/m0./s1
InChIKeyRRFJPUAEZOZHTG-QEXYDYNRSA-N
XLogP-0.14
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 5-0.14
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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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride (CID 90656558) is (2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]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-3-phenylpropanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]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)Cc3ccccc3)C[C@H]2C(=O)NO)cc1.Cl.
What is the InChIKey of (2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is RRFJPUAEZOZHTG-QEXYDYNRSA-N. The full InChI is InChI=1S/C23H29N5O6S.ClH/c1-15-7-9-18(10-8-15)35(33,34)28-14-17(12-20(28)23(31)27-32)26-21(29)13-25-22(30)19(24)11-16-5-3-2-4-6-16;/h2-10,17,19-20,32H,11-14,24H2,1H3,(H,25,30)(H,26,29)(H,27,31);1H/t17-,19-,20-;/m0./s1.
What are the key properties of (2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 540.04 g/mol, XLogP of -0.14, 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-3-phenylpropanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 90656558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).