ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene

C39H56N8O8 — CID 144801366

IUPACethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene
SMILESCC.CC1NC(=O)C2CCCCN2C(=O)C2CCCN2C(=O)CCOC(=O)C2CCCN2C1=O.Cc1ccccc1.NC(=O)CNC(=O)Nc1ccccn1
InChIInChI=1S/C22H32N4O6.C8H10N4O2.C7H8.C2H6/c1-14-20(29)26-12-5-8-17(26)22(31)32-13-9-18(27)24-11-4-7-16(24)21(30)25-10-3-2-6-15(25)19(28)23-14;9-6(13)5-11-8(14)12-7-3-1-2-4-10-7;1-7-5-3-2-4-6-7;1-2/h14-17H,2-13H2,1H3,(H,23,28);1-4H,5H2,(H2,9,13)(H2,10,11,12,14);2-6H,1H3;1-2H3
InChIKeyAFOOLAODRZPPND-UHFFFAOYSA-N
MW764.93 g/mol
LogP2.51
Rot. Bonds3

About ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene

ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene (PubChem CID 144801366) has the molecular formula C39H56N8O8 and a molecular weight of 764.93 g/mol. Its IUPAC name is ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene.

Molecular Properties

Compound Nameethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene
PubChem CID144801366
Molecular FormulaC39H56N8O8
Molecular Weight764.93 g/mol
Exact Mass764.42
IUPAC Nameethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene
SMILESCC.CC1NC(=O)C2CCCCN2C(=O)C2CCCN2C(=O)CCOC(=O)C2CCCN2C1=O.Cc1ccccc1.NC(=O)CNC(=O)Nc1ccccn1
InChIInChI=1S/C22H32N4O6.C8H10N4O2.C7H8.C2H6/c1-14-20(29)26-12-5-8-17(26)22(31)32-13-9-18(27)24-11-4-7-16(24)21(30)25-10-3-2-6-15(25)19(28)23-14;9-6(13)5-11-8(14)12-7-3-1-2-4-10-7;1-7-5-3-2-4-6-7;1-2/h14-17H,2-13H2,1H3,(H,23,28);1-4H,5H2,(H2,9,13)(H2,10,11,12,14);2-6H,1H3;1-2H3
InChIKeyAFOOLAODRZPPND-UHFFFAOYSA-N
XLogP2.51
TPSA213.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.93
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene with MolForge

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Related Compounds

2-[(2-chlorophenyl)carbamoylamino]acetamide;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene
CID 145150041
19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;toluene;2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetamide
CID 144801368
1,3-difluoro-5-methylbenzene;10,19-dimethyl-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide
CID 144801321
1,3-difluoro-5-methylbenzene;ethane;16-(1-hydroxyethyl)-4,13,17-trimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone;2-[(4-methylphenyl)carbamoylamino]acetamide
CID 144801476
1,3-difluoro-5-methylbenzene;ethane;2-[(4-ethylphenyl)carbamoylamino]acetamide;4,13,16,17-tetramethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15,18-pentone
CID 144801355
(3S,5R,15R)-5-hydroxy-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 167146721
(3S,5S,13S,15R,19S,22S)-5-amino-15,19-dimethyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone
CID 138720624
(7S,13S,16S,19S)-17-chloro-13,16-dimethyl-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosane-2,6,12,15-tetrone
CID 142221350
N-[(3S,9S,12S,13R,16S,22S)-9,13-dimethyl-2,8,11,15,21-pentaoxo-14-oxa-1,7,10,20-tetrazatetracyclo[20.4.0.03,7.016,20]hexacosan-12-yl]benzamide
CID 57337320
[3-[2-[2-[[1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl] formate;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene
CID 145149991
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
CID 138720677
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711

Frequently Asked Questions

What is the IUPAC name of ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene?
The IUPAC name of ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene (CID 144801366) is ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene.
What is the SMILES notation for ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene?
The canonical SMILES for ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene is CC.CC1NC(=O)C2CCCCN2C(=O)C2CCCN2C(=O)CCOC(=O)C2CCCN2C1=O.Cc1ccccc1.NC(=O)CNC(=O)Nc1ccccn1.
What is the InChIKey of ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene?
The InChIKey is AFOOLAODRZPPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6.C8H10N4O2.C7H8.C2H6/c1-14-20(29)26-12-5-8-17(26)22(31)32-13-9-18(27)24-11-4-7-16(24)21(30)25-10-3-2-6-15(25)19(28)23-14;9-6(13)5-11-8(14)12-7-3-1-2-4-10-7;1-7-5-3-2-4-6-7;1-2/h14-17H,2-13H2,1H3,(H,23,28);1-4H,5H2,(H2,9,13)(H2,10,11,12,14);2-6H,1H3;1-2H3.
What are the key properties of ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene?
ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene has a molecular weight of 764.93 g/mol, XLogP of 2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;19-methyl-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosane-2,8,12,18,21-pentone;2-(pyridin-2-ylcarbamoylamino)acetamide;toluene is sourced from PubChem (CID 144801366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).