(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide

C20H35N3O4S — CID 28963200

IUPAC(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N(C)CCC#N)CC[C@@]2(C)CC[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C20H35N3O4S/c1-13(19(25)23(4)12-6-11-21)15-7-9-20(3)10-8-16(22-28(5,26)27)14(2)17(20)18(15)24/h13-18,22,24H,6-10,12H2,1-5H3/t13-,14+,15-,16-,17+,18-,20-/m0/s1
InChIKeyYKHDLLLYHNQXPV-KXDSQQBTSA-N
MW413.58 g/mol
LogP1.74
Rot. Bonds6

About (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide

(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 28963200) has the molecular formula C20H35N3O4S and a molecular weight of 413.58 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID28963200
Molecular FormulaC20H35N3O4S
Molecular Weight413.58 g/mol
Exact Mass413.23
IUPAC Name(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N(C)CCC#N)CC[C@@]2(C)CC[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C20H35N3O4S/c1-13(19(25)23(4)12-6-11-21)15-7-9-20(3)10-8-16(22-28(5,26)27)14(2)17(20)18(15)24/h13-18,22,24H,6-10,12H2,1-5H3/t13-,14+,15-,16-,17+,18-,20-/m0/s1
InChIKeyYKHDLLLYHNQXPV-KXDSQQBTSA-N
XLogP1.74
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide (CID 28963200) is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide is C[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N(C)CCC#N)CC[C@@]2(C)CC[C@@H]1NS(C)(=O)=O.
What is the InChIKey of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is YKHDLLLYHNQXPV-KXDSQQBTSA-N. The full InChI is InChI=1S/C20H35N3O4S/c1-13(19(25)23(4)12-6-11-21)15-7-9-20(3)10-8-16(22-28(5,26)27)14(2)17(20)18(15)24/h13-18,22,24H,6-10,12H2,1-5H3/t13-,14+,15-,16-,17+,18-,20-/m0/s1.
What are the key properties of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 413.58 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 28963200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).