cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate

C31H35CsN2O6S — CID 23664282

IUPACcesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C2c3ccccc3Oc3ccccc32)C(=O)[O-])cc1.[Cs+]
InChIInChI=1S/C31H36N2O6S.Cs/c1-21(2)20-33(40(37,38)23-17-15-22(3)16-18-23)26(31(35)36)12-8-9-19-32-30(34)29-24-10-4-6-13-27(24)39-28-14-7-5-11-25(28)29;/h4-7,10-11,13-18,21,26,29H,8-9,12,19-20H2,1-3H3,(H,32,34)(H,35,36);/q;+1/p-1/t26-;/m0./s1
InChIKeyVLHRJPVCEAZAHU-SNYZSRNZSA-M
MW696.60 g/mol
LogP0.99
Rot. Bonds12

About cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate

cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate (PubChem CID 23664282) has the molecular formula C31H35CsN2O6S and a molecular weight of 696.60 g/mol. Its IUPAC name is cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate.

Molecular Properties

Compound Namecesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate
PubChem CID23664282
Molecular FormulaC31H35CsN2O6S
Molecular Weight696.60 g/mol
Exact Mass696.13
IUPAC Namecesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C2c3ccccc3Oc3ccccc32)C(=O)[O-])cc1.[Cs+]
InChIInChI=1S/C31H36N2O6S.Cs/c1-21(2)20-33(40(37,38)23-17-15-22(3)16-18-23)26(31(35)36)12-8-9-19-32-30(34)29-24-10-4-6-13-27(24)39-28-14-7-5-11-25(28)29;/h4-7,10-11,13-18,21,26,29H,8-9,12,19-20H2,1-3H3,(H,32,34)(H,35,36);/q;+1/p-1/t26-;/m0./s1
InChIKeyVLHRJPVCEAZAHU-SNYZSRNZSA-M
XLogP0.99
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.60
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate with MolForge

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Related Compounds

(2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid
CID 86604347
sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680333
cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23664201
potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23676901
cesium (2S)-6-[3-(1H-indol-3-yl)propanoylamino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680338
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
CID 513412
(2S)-6-[[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508588
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
CID 508578
(2S)-6-[[(2S)-2-(benzenesulfonamido)pentanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508537
(2S)-6-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508575
sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate
CID 23667960
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 3013752

Frequently Asked Questions

What is the IUPAC name of cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate?
The IUPAC name of cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate (CID 23664282) is cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate.
What is the SMILES notation for cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate?
The canonical SMILES for cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C2c3ccccc3Oc3ccccc32)C(=O)[O-])cc1.[Cs+].
What is the InChIKey of cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate?
The InChIKey is VLHRJPVCEAZAHU-SNYZSRNZSA-M. The full InChI is InChI=1S/C31H36N2O6S.Cs/c1-21(2)20-33(40(37,38)23-17-15-22(3)16-18-23)26(31(35)36)12-8-9-19-32-30(34)29-24-10-4-6-13-27(24)39-28-14-7-5-11-25(28)29;/h4-7,10-11,13-18,21,26,29H,8-9,12,19-20H2,1-3H3,(H,32,34)(H,35,36);/q;+1/p-1/t26-;/m0./s1.
What are the key properties of cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate?
cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate has a molecular weight of 696.60 g/mol, XLogP of 0.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate is sourced from PubChem (CID 23664282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).