(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide

C20H31N3O7S — CID 10837557

IUPAC(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)C(C)C)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C20H31N3O7S/c1-4-5-10-30-15-6-8-16(9-7-15)31(28,29)23-12-14(11-17(23)19(25)22-27)21-20(26)18(24)13(2)3/h6-9,13-14,17-18,24,27H,4-5,10-12H2,1-3H3,(H,21,26)(H,22,25)/t14-,17+,18-/m0/s1
InChIKeyXSMMFHYHIAOGPC-QGTPRVQTSA-N
MW457.55 g/mol
LogP0.64
Rot. Bonds10

About (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide

(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide (PubChem CID 10837557) has the molecular formula C20H31N3O7S and a molecular weight of 457.55 g/mol. Its IUPAC name is (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide
PubChem CID10837557
Molecular FormulaC20H31N3O7S
Molecular Weight457.55 g/mol
Exact Mass457.19
IUPAC Name(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)C(C)C)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C20H31N3O7S/c1-4-5-10-30-15-6-8-16(9-7-15)31(28,29)23-12-14(11-17(23)19(25)22-27)21-20(26)18(24)13(2)3/h6-9,13-14,17-18,24,27H,4-5,10-12H2,1-3H3,(H,21,26)(H,22,25)/t14-,17+,18-/m0/s1
InChIKeyXSMMFHYHIAOGPC-QGTPRVQTSA-N
XLogP0.64
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(5-hydroxy-2-oxo-3-propylimidazol-1-yl)pyrrolidine-2-carboxamide
CID 91931489
(2R,4S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-hydroxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 10742072
2-(4-butoxyphenyl)sulfonyl-N-hydroxy-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxamide
CID 73065415
(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide
CID 10692307
(2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
CID 90656575
(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 90656576
1-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 54039969
(1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89372918
1-[4-[(2-ethylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712324
methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10740862
4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-5-oxopiperazine-2-carboxamide
CID 10200090
N-hydroxy-4-methyl-1-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylpiperazine-2-carboxamide
CID 54555315

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide (CID 10837557) is (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide is CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)C(C)C)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide?
The InChIKey is XSMMFHYHIAOGPC-QGTPRVQTSA-N. The full InChI is InChI=1S/C20H31N3O7S/c1-4-5-10-30-15-6-8-16(9-7-15)31(28,29)23-12-14(11-17(23)19(25)22-27)21-20(26)18(24)13(2)3/h6-9,13-14,17-18,24,27H,4-5,10-12H2,1-3H3,(H,21,26)(H,22,25)/t14-,17+,18-/m0/s1.
What are the key properties of (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide?
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 0.64, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10837557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).