(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide

C28H31N3O7S — CID 10721454

IUPAC(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](Cc3ccccc3)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C28H31N3O7S/c1-37-23-12-14-24(15-13-23)39(35,36)31-18-22(17-25(31)27(32)30-34)29-28(33)26(16-20-8-4-2-5-9-20)38-19-21-10-6-3-7-11-21/h2-15,22,25-26,34H,16-19H2,1H3,(H,29,33)(H,30,32)/t22-,25+,26-/m0/s1
InChIKeyNXRASPQMAAGLPZ-DFCKQENNSA-N
MW553.64 g/mol
LogP2.28
Rot. Bonds11

About (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide

(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide (PubChem CID 10721454) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide
PubChem CID10721454
Molecular FormulaC28H31N3O7S
Molecular Weight553.64 g/mol
Exact Mass553.19
IUPAC Name(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](Cc3ccccc3)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C28H31N3O7S/c1-37-23-12-14-24(15-13-23)39(35,36)31-18-22(17-25(31)27(32)30-34)29-28(33)26(16-20-8-4-2-5-9-20)38-19-21-10-6-3-7-11-21/h2-15,22,25-26,34H,16-19H2,1H3,(H,29,33)(H,30,32)/t22-,25+,26-/m0/s1
InChIKeyNXRASPQMAAGLPZ-DFCKQENNSA-N
XLogP2.28
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 52.28
H-Bond Donors ≤ 53
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 (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide (CID 10721454) is (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](Cc3ccccc3)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide?
The InChIKey is NXRASPQMAAGLPZ-DFCKQENNSA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-37-23-12-14-24(15-13-23)39(35,36)31-18-22(17-25(31)27(32)30-34)29-28(33)26(16-20-8-4-2-5-9-20)38-19-21-10-6-3-7-11-21/h2-15,22,25-26,34H,16-19H2,1H3,(H,29,33)(H,30,32)/t22-,25+,26-/m0/s1.
What are the key properties of (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide?
(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide has a molecular weight of 553.64 g/mol, XLogP of 2.28, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[[(2S)-3-phenyl-2-phenylmethoxypropanoyl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10721454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).