cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide

C28H33CsN2O4S — CID 165122230

IUPACcesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)c(O)c1.[CH3-].[Cs+]
InChIInChI=1S/C27H30N2O4S.CH3.Cs/c1-27(2,3)33-26(32)29-22(16-19-10-6-4-7-11-19)25(31)28-21-14-15-24(23(30)17-21)34-18-20-12-8-5-9-13-20;;/h4-15,17,22,30H,16,18H2,1-3H3,(H,28,31)(H,29,32);1H3;/q;-1;+1
InChIKeyDVHUYNHSGPEETF-UHFFFAOYSA-N
MW626.55 g/mol
LogP3.21
Rot. Bonds8

About cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide

cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide (PubChem CID 165122230) has the molecular formula C28H33CsN2O4S and a molecular weight of 626.55 g/mol. Its IUPAC name is cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide.

Molecular Properties

Compound Namecesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide
PubChem CID165122230
Molecular FormulaC28H33CsN2O4S
Molecular Weight626.55 g/mol
Exact Mass626.12
IUPAC Namecesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)c(O)c1.[CH3-].[Cs+]
InChIInChI=1S/C27H30N2O4S.CH3.Cs/c1-27(2,3)33-26(32)29-22(16-19-10-6-4-7-11-19)25(31)28-21-14-15-24(23(30)17-21)34-18-20-12-8-5-9-13-20;;/h4-15,17,22,30H,16,18H2,1-3H3,(H,28,31)(H,29,32);1H3;/q;-1;+1
InChIKeyDVHUYNHSGPEETF-UHFFFAOYSA-N
XLogP3.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.55
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
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5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
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methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
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tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
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tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide?
The IUPAC name of cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide (CID 165122230) is cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide.
What is the SMILES notation for cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide?
The canonical SMILES for cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)c(O)c1.[CH3-].[Cs+].
What is the InChIKey of cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide?
The InChIKey is DVHUYNHSGPEETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S.CH3.Cs/c1-27(2,3)33-26(32)29-22(16-19-10-6-4-7-11-19)25(31)28-21-14-15-24(23(30)17-21)34-18-20-12-8-5-9-13-20;;/h4-15,17,22,30H,16,18H2,1-3H3,(H,28,31)(H,29,32);1H3;/q;-1;+1.
What are the key properties of cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide?
cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide has a molecular weight of 626.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide is sourced from PubChem (CID 165122230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).