N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide

C34H58N2O4S — CID 118296864

IUPACN-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide
SMILESCCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)[C@H]1CC(C)=O)NS(C)(=O)=O
InChIInChI=1S/C34H58N2O4S/c1-13-15-29(3,4)17-19-32(9,36-41(12,39)40)20-18-30(5,6)34(11)16-14-26-31(7,8)28(38)25(23-35)22-33(26,10)27(34)21-24(2)37/h22,26-27,36H,13-21H2,1-12H3/t26-,27+,32-,33-,34+/m0/s1
InChIKeyLPRBEWBBKULUHH-MVIVEKNKSA-N
MW590.92 g/mol
LogP7.78
Rot. Bonds13

About N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide

N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide (PubChem CID 118296864) has the molecular formula C34H58N2O4S and a molecular weight of 590.92 g/mol. Its IUPAC name is N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide
PubChem CID118296864
Molecular FormulaC34H58N2O4S
Molecular Weight590.92 g/mol
Exact Mass590.41
IUPAC NameN-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide
SMILESCCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)[C@H]1CC(C)=O)NS(C)(=O)=O
InChIInChI=1S/C34H58N2O4S/c1-13-15-29(3,4)17-19-32(9,36-41(12,39)40)20-18-30(5,6)34(11)16-14-26-31(7,8)28(38)25(23-35)22-33(26,10)27(34)21-24(2)37/h22,26-27,36H,13-21H2,1-12H3/t26-,27+,32-,33-,34+/m0/s1
InChIKeyLPRBEWBBKULUHH-MVIVEKNKSA-N
XLogP7.78
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.92
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide with MolForge

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Related Compounds

(4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 90249267
(1S,2S,3R)-1-[3-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-propyl-1,3,4,4a-tetrahydronaphthalen-2-yl]-3-methylbutyl]-2-methyl-3-prop-1-en-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 90278358
methyl (E,4S)-4-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-4,7,7-trimethyldec-2-enoate
CID 126683459
[(2S)-2-[3-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-3-methylbutyl]-2,5,5-trimethyloctyl] morpholine-4-carboxylate
CID 130426667
(4aS,8R,8aS,10aR)-1,1,4a,8,8a-pentamethyl-2,6-dioxo-8-[(3S)-3,6,6-trimethyl-3-(1,3,4-oxadiazol-2-yl)nonyl]-7,9,10,10a-tetrahydrophenanthrene-3-carbonitrile
CID 118121569
(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a,10-dicarbonitrile
CID 67288224
(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2-carbonitrile
CID 57415069
(8Z)-7-[4-(3,3-dimethylbutyl)-1,4-dimethylcyclohexyl]-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;N-fluoroformamide
CID 178062986
(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 71215573
N-[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methanesulfonamide
CID 90000267
(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide
CID 67048047
(1R,3aS,5aR,5bR,11aR,11bR)-10-cyano-N-(2,2-difluoroethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 89064812

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide?
The IUPAC name of N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide (CID 118296864) is N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide.
What is the SMILES notation for N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide?
The canonical SMILES for N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide is CCCC(C)(C)CC[C@@](C)(CCC(C)(C)[C@]1(C)CC[C@H]2C(C)(C)C(=O)C(C#N)=C[C@]2(C)[C@H]1CC(C)=O)NS(C)(=O)=O.
What is the InChIKey of N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide?
The InChIKey is LPRBEWBBKULUHH-MVIVEKNKSA-N. The full InChI is InChI=1S/C34H58N2O4S/c1-13-15-29(3,4)17-19-32(9,36-41(12,39)40)20-18-30(5,6)34(11)16-14-26-31(7,8)28(38)25(23-35)22-33(26,10)27(34)21-24(2)37/h22,26-27,36H,13-21H2,1-12H3/t26-,27+,32-,33-,34+/m0/s1.
What are the key properties of N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide?
N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide has a molecular weight of 590.92 g/mol, XLogP of 7.78, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-[(1R,2R,4aR,8aR)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropyl)-1,3,4,4a-tetrahydronaphthalen-2-yl]-2,5,8,8-tetramethylundecan-5-yl]methanesulfonamide is sourced from PubChem (CID 118296864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).