4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol

C41H79N3O6S3 — CID 177172473

IUPAC4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol
SMILESCC.CCSC(=S)SC(C)(C)C(CC(C)(C)C(C)(C#N)CCC(=O)NC(C)CC(C)(C)OC(C)CC(C)C)C(=O)N1CCOCC1.COC(C)(C)CO
InChIInChI=1S/C34H61N3O4S3.C5H12O2.C2H6/c1-13-43-30(42)44-33(10,11)27(29(39)37-16-18-40-19-17-37)22-31(6,7)34(12,23-35)15-14-28(38)36-25(4)21-32(8,9)41-26(5)20-24(2)3;1-5(2,4-6)7-3;1-2/h24-27H,13-22H2,1-12H3,(H,36,38);6H,4H2,1-3H3;1-2H3
InChIKeyYPGIHGSMYBBWHA-UHFFFAOYSA-N
MW806.30 g/mol
LogP9.29
Rot. Bonds19

About 4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol

4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol (PubChem CID 177172473) has the molecular formula C41H79N3O6S3 and a molecular weight of 806.30 g/mol. Its IUPAC name is 4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol.

Molecular Properties

Compound Name4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol
PubChem CID177172473
Molecular FormulaC41H79N3O6S3
Molecular Weight806.30 g/mol
Exact Mass805.51
IUPAC Name4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol
SMILESCC.CCSC(=S)SC(C)(C)C(CC(C)(C)C(C)(C#N)CCC(=O)NC(C)CC(C)(C)OC(C)CC(C)C)C(=O)N1CCOCC1.COC(C)(C)CO
InChIInChI=1S/C34H61N3O4S3.C5H12O2.C2H6/c1-13-43-30(42)44-33(10,11)27(29(39)37-16-18-40-19-17-37)22-31(6,7)34(12,23-35)15-14-28(38)36-25(4)21-32(8,9)41-26(5)20-24(2)3;1-5(2,4-6)7-3;1-2/h24-27H,13-22H2,1-12H3,(H,36,38);6H,4H2,1-3H3;1-2H3
InChIKeyYPGIHGSMYBBWHA-UHFFFAOYSA-N
XLogP9.29
TPSA121.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.30
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane
CID 177172487
4,4,4-trifluoro-N-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]butanamide
CID 97007236
[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamic acid
CID 175945134
N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]butanamide
CID 110347736
3-[(3-methoxy-3-methylbutyl)amino]-1-morpholin-4-ylpropan-1-one
CID 103033572
2-(4-methylpentan-2-ylamino)-1-morpholin-4-ylpropan-1-one
CID 43372158
(2R,3S)-3-hydroxy-2,3,5-trimethyl-1-morpholin-4-ylhexan-1-one
CID 139039179
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
CID 114291464
2-[(4-methoxy-2,2-dimethylbutyl)amino]-1-morpholin-4-ylpropan-1-one
CID 104624292
3-(3-chlorophenyl)-N-(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)propanamide
CID 110625547
3-amino-N-(1-morpholin-4-yl-1-oxopropan-2-yl)propanamide
CID 112700894
4-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 79201322

Frequently Asked Questions

What is the IUPAC name of 4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol?
The IUPAC name of 4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol (CID 177172473) is 4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol.
What is the SMILES notation for 4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol?
The canonical SMILES for 4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol is CC.CCSC(=S)SC(C)(C)C(CC(C)(C)C(C)(C#N)CCC(=O)NC(C)CC(C)(C)OC(C)CC(C)C)C(=O)N1CCOCC1.COC(C)(C)CO.
What is the InChIKey of 4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol?
The InChIKey is YPGIHGSMYBBWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N3O4S3.C5H12O2.C2H6/c1-13-43-30(42)44-33(10,11)27(29(39)37-16-18-40-19-17-37)22-31(6,7)34(12,23-35)15-14-28(38)36-25(4)21-32(8,9)41-26(5)20-24(2)3;1-5(2,4-6)7-3;1-2/h24-27H,13-22H2,1-12H3,(H,36,38);6H,4H2,1-3H3;1-2H3.
What are the key properties of 4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol?
4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol has a molecular weight of 806.30 g/mol, XLogP of 9.29, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-8-ethylsulfanylcarbothioylsulfanyl-4,5,5,8-tetramethyl-N-[4-methyl-4-(4-methylpentan-2-yloxy)pentan-2-yl]-7-(morpholine-4-carbonyl)nonanamide;ethane;2-methoxy-2-methylpropan-1-ol is sourced from PubChem (CID 177172473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).