lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide

C80H134LiN3O6S — CID 161131070

IUPAClithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)C2CCC13CS(=O)(=O)N(C(=O)C(Cc1ccccc1)C(NCc1ccccc1)c1ccccc1)C3C2.O=C(O)C(Cc1ccccc1)C(NCc1ccccc1)c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C33H38N2O3S.C23H23NO2.12C2H6.Li.H2O/c1-32(2)27-18-19-33(32)23-39(37,38)35(29(33)21-27)31(36)28(20-24-12-6-3-7-13-24)30(26-16-10-5-11-17-26)34-22-25-14-8-4-9-15-25;25-23(26)21(16-18-10-4-1-5-11-18)22(20-14-8-3-9-15-20)24-17-19-12-6-2-7-13-19;12*1-2;;/h3-17,27-30,34H,18-23H2,1-2H3;1-15,21-22,24H,16-17H2,(H,25,26);12*1-2H3;;1H2/q;;;;;;;;;;;;;;+1;/p-1
InChIKeyUMEOOVTYLYAAGQ-UHFFFAOYSA-M
MW1272.97 g/mol
LogP19.35
Rot. Bonds16

About lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide

lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide (PubChem CID 161131070) has the molecular formula C80H134LiN3O6S and a molecular weight of 1272.97 g/mol. Its IUPAC name is lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide.

Molecular Properties

Compound Namelithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide
PubChem CID161131070
Molecular FormulaC80H134LiN3O6S
Molecular Weight1272.97 g/mol
Exact Mass1272.02
IUPAC Namelithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)C2CCC13CS(=O)(=O)N(C(=O)C(Cc1ccccc1)C(NCc1ccccc1)c1ccccc1)C3C2.O=C(O)C(Cc1ccccc1)C(NCc1ccccc1)c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C33H38N2O3S.C23H23NO2.12C2H6.Li.H2O/c1-32(2)27-18-19-33(32)23-39(37,38)35(29(33)21-27)31(36)28(20-24-12-6-3-7-13-24)30(26-16-10-5-11-17-26)34-22-25-14-8-4-9-15-25;25-23(26)21(16-18-10-4-1-5-11-18)22(20-14-8-3-9-15-20)24-17-19-12-6-2-7-13-19;12*1-2;;/h3-17,27-30,34H,18-23H2,1-2H3;1-15,21-22,24H,16-17H2,(H,25,26);12*1-2H3;;1H2/q;;;;;;;;;;;;;;+1;/p-1
InChIKeyUMEOOVTYLYAAGQ-UHFFFAOYSA-M
XLogP19.35
TPSA145.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001272.97
LogP ≤ 519.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide?
The IUPAC name of lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide (CID 161131070) is lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide.
What is the SMILES notation for lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide?
The canonical SMILES for lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)C2CCC13CS(=O)(=O)N(C(=O)C(Cc1ccccc1)C(NCc1ccccc1)c1ccccc1)C3C2.O=C(O)C(Cc1ccccc1)C(NCc1ccccc1)c1ccccc1.[Li+].[OH-].
What is the InChIKey of lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide?
The InChIKey is UMEOOVTYLYAAGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H38N2O3S.C23H23NO2.12C2H6.Li.H2O/c1-32(2)27-18-19-33(32)23-39(37,38)35(29(33)21-27)31(36)28(20-24-12-6-3-7-13-24)30(26-16-10-5-11-17-26)34-22-25-14-8-4-9-15-25;25-23(26)21(16-18-10-4-1-5-11-18)22(20-14-8-3-9-15-20)24-17-19-12-6-2-7-13-19;12*1-2;;/h3-17,27-30,34H,18-23H2,1-2H3;1-15,21-22,24H,16-17H2,(H,25,26);12*1-2H3;;1H2/q;;;;;;;;;;;;;;+1;/p-1.
What are the key properties of lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide?
lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide has a molecular weight of 1272.97 g/mol, XLogP of 19.35, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide is sourced from PubChem (CID 161131070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).