N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene

C47H73N5O5S — CID 143131470

IUPACN,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene
SMILESCC.CC(C)CC[C@H](NC(=O)CNC=S)C(=O)NCC(=O)N[C@@H](CCC(C)C)C(=O)C1(C)CO1.CCc1ccccc1.CNc1ccc(C)cc1.Cc1ccccc1
InChIInChI=1S/C22H38N4O5S.C8H11N.C8H10.C7H8.C2H6/c1-14(2)6-8-16(20(29)22(5)12-31-22)25-19(28)11-24-21(30)17(9-7-15(3)4)26-18(27)10-23-13-32;1-7-3-5-8(9-2)6-4-7;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-2/h13-17H,6-12H2,1-5H3,(H,23,32)(H,24,30)(H,25,28)(H,26,27);3-6,9H,1-2H3;3-7H,2H2,1H3;2-6H,1H3;1-2H3/t16-,17-,22?;;;;/m0..../s1
InChIKeyUUBZCJBLUODHRU-DNVFOPTHSA-N
MW820.20 g/mol
LogP8.16
Rot. Bonds18

About N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene

N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene (PubChem CID 143131470) has the molecular formula C47H73N5O5S and a molecular weight of 820.20 g/mol. Its IUPAC name is N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene.

Molecular Properties

Compound NameN,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene
PubChem CID143131470
Molecular FormulaC47H73N5O5S
Molecular Weight820.20 g/mol
Exact Mass819.53
IUPAC NameN,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene
SMILESCC.CC(C)CC[C@H](NC(=O)CNC=S)C(=O)NCC(=O)N[C@@H](CCC(C)C)C(=O)C1(C)CO1.CCc1ccccc1.CNc1ccc(C)cc1.Cc1ccccc1
InChIInChI=1S/C22H38N4O5S.C8H11N.C8H10.C7H8.C2H6/c1-14(2)6-8-16(20(29)22(5)12-31-22)25-19(28)11-24-21(30)17(9-7-15(3)4)26-18(27)10-23-13-32;1-7-3-5-8(9-2)6-4-7;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-2/h13-17H,6-12H2,1-5H3,(H,23,32)(H,24,30)(H,25,28)(H,26,27);3-6,9H,1-2H3;3-7H,2H2,1H3;2-6H,1H3;1-2H3/t16-,17-,22?;;;;/m0..../s1
InChIKeyUUBZCJBLUODHRU-DNVFOPTHSA-N
XLogP8.16
TPSA140.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.20
LogP ≤ 58.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene?
The IUPAC name of N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene (CID 143131470) is N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene.
What is the SMILES notation for N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene?
The canonical SMILES for N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene is CC.CC(C)CC[C@H](NC(=O)CNC=S)C(=O)NCC(=O)N[C@@H](CCC(C)C)C(=O)C1(C)CO1.CCc1ccccc1.CNc1ccc(C)cc1.Cc1ccccc1.
What is the InChIKey of N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene?
The InChIKey is UUBZCJBLUODHRU-DNVFOPTHSA-N. The full InChI is InChI=1S/C22H38N4O5S.C8H11N.C8H10.C7H8.C2H6/c1-14(2)6-8-16(20(29)22(5)12-31-22)25-19(28)11-24-21(30)17(9-7-15(3)4)26-18(27)10-23-13-32;1-7-3-5-8(9-2)6-4-7;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-2/h13-17H,6-12H2,1-5H3,(H,23,32)(H,24,30)(H,25,28)(H,26,27);3-6,9H,1-2H3;3-7H,2H2,1H3;2-6H,1H3;1-2H3/t16-,17-,22?;;;;/m0..../s1.
What are the key properties of N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene?
N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene has a molecular weight of 820.20 g/mol, XLogP of 8.16, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethylaniline;ethane;ethylbenzene;(2S)-2-[[2-(methanethioylamino)acetyl]amino]-5-methyl-N-[2-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide;toluene is sourced from PubChem (CID 143131470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).