ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane

C40H67FN4O6S — CID 142142434

IUPACethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane
SMILESCC.CC.CC(C)S(C)=O.CC1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)COc1cccc(F)c1.CNC=O
InChIInChI=1S/C30H40FN3O4.C4H10OS.C2H5NO.2C2H6/c1-21-14-23-10-5-6-11-24(23)18-34(21)19-28(35)27(15-22-8-3-2-4-9-22)33-29(36)17-32-30(37)20-38-26-13-7-12-25(31)16-26;1-4(2)6(3)5;1-3-2-4;2*1-2/h2-4,7-9,12-13,16,21,23-24,27-28,35H,5-6,10-11,14-15,17-20H2,1H3,(H,32,37)(H,33,36);4H,1-3H3;2H,1H3,(H,3,4);2*1-2H3
InChIKeyAHHKQAIHCNVEMQ-UHFFFAOYSA-N
MW751.06 g/mol
LogP5.50
Rot. Bonds13

About ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane

ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane (PubChem CID 142142434) has the molecular formula C40H67FN4O6S and a molecular weight of 751.06 g/mol. Its IUPAC name is ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane.

Molecular Properties

Compound Nameethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane
PubChem CID142142434
Molecular FormulaC40H67FN4O6S
Molecular Weight751.06 g/mol
Exact Mass750.48
IUPAC Nameethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane
SMILESCC.CC.CC(C)S(C)=O.CC1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)COc1cccc(F)c1.CNC=O
InChIInChI=1S/C30H40FN3O4.C4H10OS.C2H5NO.2C2H6/c1-21-14-23-10-5-6-11-24(23)18-34(21)19-28(35)27(15-22-8-3-2-4-9-22)33-29(36)17-32-30(37)20-38-26-13-7-12-25(31)16-26;1-4(2)6(3)5;1-3-2-4;2*1-2/h2-4,7-9,12-13,16,21,23-24,27-28,35H,5-6,10-11,14-15,17-20H2,1H3,(H,32,37)(H,33,36);4H,1-3H3;2H,1H3,(H,3,4);2*1-2H3
InChIKeyAHHKQAIHCNVEMQ-UHFFFAOYSA-N
XLogP5.50
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.06
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane with MolForge

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Related Compounds

N-[3-hydroxy-4-(3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]-2-[[2-(N-methylanilino)acetyl]amino]acetamide;2-methylpropan-2-amine;N-propan-2-yloxymethanamine
CID 142142525
(4aS)-2-[(2R)-3-[(2-acetamidoacetyl)amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142483
(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916637
N-tert-butyl-2-[3-[[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142352
(4aS,8aS)-N-tert-butyl-2-[3-[[(2R)-2-[(3-fluorobenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 70151221
N-[2-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 142142441
benzyl N-[(2S,3R)-4-[(3R,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 15487220
2-(3-fluorophenoxy)-N-propan-2-ylacetamide
CID 60626005
2-[(2-phenoxyacetyl)amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2128560
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 67560177
N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890710
(3S)-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142489

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane?
The IUPAC name of ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane (CID 142142434) is ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane.
What is the SMILES notation for ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane?
The canonical SMILES for ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane is CC.CC.CC(C)S(C)=O.CC1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)CNC(=O)COc1cccc(F)c1.CNC=O.
What is the InChIKey of ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane?
The InChIKey is AHHKQAIHCNVEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O4.C4H10OS.C2H5NO.2C2H6/c1-21-14-23-10-5-6-11-24(23)18-34(21)19-28(35)27(15-22-8-3-2-4-9-22)33-29(36)17-32-30(37)20-38-26-13-7-12-25(31)16-26;1-4(2)6(3)5;1-3-2-4;2*1-2/h2-4,7-9,12-13,16,21,23-24,27-28,35H,5-6,10-11,14-15,17-20H2,1H3,(H,32,37)(H,33,36);4H,1-3H3;2H,1H3,(H,3,4);2*1-2H3.
What are the key properties of ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane?
ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane has a molecular weight of 751.06 g/mol, XLogP of 5.50, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane is sourced from PubChem (CID 142142434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).