sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide

C79H127N6NaO22S9 — CID 160758922

IUPACsodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide
SMILESCC(C)(S)[C@@H](N)C(=O)O.CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1.CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)O)cc1.CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(C)=O)cc1.CCCCOc1ccc(S(=O)(=O)N[C@@H](C(C)=O)C(C)(C)SCCCO)cc1.[Na+].[OH-]
InChIInChI=1S/C19H31NO5S2.C19H29NO4S2.C18H28N2O5S2.C18H27NO5S2.C5H11NO2S.Na.H2O/c1-5-6-13-25-16-8-10-17(11-9-16)27(23,24)20-18(15(2)22)19(3,4)26-14-7-12-21;1-5-6-13-24-16-8-10-17(11-9-16)26(22,23)20-12-7-14-25-19(3,4)18(20)15(2)21;1-4-5-12-25-14-7-9-15(10-8-14)27(23,24)20-11-6-13-26-18(2,3)16(20)17(21)19-22;1-4-5-12-24-14-7-9-15(10-8-14)26(22,23)19-11-6-13-25-18(2,3)16(19)17(20)21;1-5(2,9)3(6)4(7)8;;/h8-11,18,20-21H,5-7,12-14H2,1-4H3;8-11,18H,5-7,12-14H2,1-4H3;7-10,16,22H,4-6,11-13H2,1-3H3,(H,19,21);7-10,16H,4-6,11-13H2,1-3H3,(H,20,21);3,9H,6H2,1-2H3,(H,7,8);;1H2/q;;;;;+1;/p-1/t2*18-;2*16-;3-;;/m00000../s1
InChIKeyRXUHVSLDQKWPBI-PURFWDCTSA-M
MW1824.50 g/mol
LogP9.53
Rot. Bonds36

About sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide

sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide (PubChem CID 160758922) has the molecular formula C79H127N6NaO22S9 and a molecular weight of 1824.50 g/mol. Its IUPAC name is sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide.

Molecular Properties

Compound Namesodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide
PubChem CID160758922
Molecular FormulaC79H127N6NaO22S9
Molecular Weight1824.50 g/mol
Exact Mass1822.64
IUPAC Namesodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide
SMILESCC(C)(S)[C@@H](N)C(=O)O.CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1.CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)O)cc1.CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(C)=O)cc1.CCCCOc1ccc(S(=O)(=O)N[C@@H](C(C)=O)C(C)(C)SCCCO)cc1.[Na+].[OH-]
InChIInChI=1S/C19H31NO5S2.C19H29NO4S2.C18H28N2O5S2.C18H27NO5S2.C5H11NO2S.Na.H2O/c1-5-6-13-25-16-8-10-17(11-9-16)27(23,24)20-18(15(2)22)19(3,4)26-14-7-12-21;1-5-6-13-24-16-8-10-17(11-9-16)26(22,23)20-12-7-14-25-19(3,4)18(20)15(2)21;1-4-5-12-25-14-7-9-15(10-8-14)27(23,24)20-11-6-13-26-18(2,3)16(20)17(21)19-22;1-4-5-12-24-14-7-9-15(10-8-14)26(22,23)19-11-6-13-25-18(2,3)16(19)17(20)21;1-5(2,9)3(6)4(7)8;;/h8-11,18,20-21H,5-7,12-14H2,1-4H3;8-11,18H,5-7,12-14H2,1-4H3;7-10,16,22H,4-6,11-13H2,1-3H3,(H,19,21);7-10,16H,4-6,11-13H2,1-3H3,(H,20,21);3,9H,6H2,1-2H3,(H,7,8);;1H2/q;;;;;+1;/p-1/t2*18-;2*16-;3-;;/m00000../s1
InChIKeyRXUHVSLDQKWPBI-PURFWDCTSA-M
XLogP9.53
TPSA429.55 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001824.50
LogP ≤ 59.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide with MolForge

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Related Compounds

1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
CID 59050229
(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 159431861
(3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 54464687
6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
CID 87600183
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
2-[(4-butoxyphenyl)sulfonylamino]-N-hydroxy-3,3-dimethylbutanethioamide
CID 54406297
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
(3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine
CID 158713029
tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate
CID 56985616
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide?
The IUPAC name of sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide (CID 160758922) is sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide.
What is the SMILES notation for sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide?
The canonical SMILES for sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide is CC(C)(S)[C@@H](N)C(=O)O.CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1.CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)O)cc1.CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(C)=O)cc1.CCCCOc1ccc(S(=O)(=O)N[C@@H](C(C)=O)C(C)(C)SCCCO)cc1.[Na+].[OH-].
What is the InChIKey of sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide?
The InChIKey is RXUHVSLDQKWPBI-PURFWDCTSA-M. The full InChI is InChI=1S/C19H31NO5S2.C19H29NO4S2.C18H28N2O5S2.C18H27NO5S2.C5H11NO2S.Na.H2O/c1-5-6-13-25-16-8-10-17(11-9-16)27(23,24)20-18(15(2)22)19(3,4)26-14-7-12-21;1-5-6-13-24-16-8-10-17(11-9-16)26(22,23)20-12-7-14-25-19(3,4)18(20)15(2)21;1-4-5-12-25-14-7-9-15(10-8-14)27(23,24)20-11-6-13-26-18(2,3)16(20)17(21)19-22;1-4-5-12-24-14-7-9-15(10-8-14)26(22,23)19-11-6-13-25-18(2,3)16(19)17(20)21;1-5(2,9)3(6)4(7)8;;/h8-11,18,20-21H,5-7,12-14H2,1-4H3;8-11,18H,5-7,12-14H2,1-4H3;7-10,16,22H,4-6,11-13H2,1-3H3,(H,19,21);7-10,16H,4-6,11-13H2,1-3H3,(H,20,21);3,9H,6H2,1-2H3,(H,7,8);;1H2/q;;;;;+1;/p-1/t2*18-;2*16-;3-;;/m00000../s1.
What are the key properties of sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide?
sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide has a molecular weight of 1824.50 g/mol, XLogP of 9.53, 36 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide is sourced from PubChem (CID 160758922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).