(2S)-2-[(1S,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-cyclopentylpropanamide

C21H38N2O4S — CID 45361670

IUPAC(2S)-2-[(1S,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-cyclopentylpropanamide
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NC3CCCC3)CC[C@@]2(C)CC[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C21H38N2O4S/c1-13(20(25)22-15-7-5-6-8-15)16-9-11-21(3)12-10-17(23-28(4,26)27)14(2)18(21)19(16)24/h13-19,23-24H,5-12H2,1-4H3,(H,22,25)/t13-,14+,16?,17-,18+,19-,21-/m0/s1
InChIKeyUYABGBLEKDBAOL-HJPJDBPWSA-N
MW414.61 g/mol
LogP2.42
Rot. Bonds5

About (2S)-2-[(1S,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-cyclopentylpropanamide

(2S)-2-[(1S,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-cyclopentylpropanamide (PubChem CID 45361670) has the molecular formula C21H38N2O4S and a molecular weight of 414.61 g/mol. Its IUPAC name is (2S)-2-[(1S,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-cyclopentylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,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-cyclopentylpropanamide
PubChem CID45361670
Molecular FormulaC21H38N2O4S
Molecular Weight414.61 g/mol
Exact Mass414.26
IUPAC Name(2S)-2-[(1S,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-cyclopentylpropanamide
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NC3CCCC3)CC[C@@]2(C)CC[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C21H38N2O4S/c1-13(20(25)22-15-7-5-6-8-15)16-9-11-21(3)12-10-17(23-28(4,26)27)14(2)18(21)19(16)24/h13-19,23-24H,5-12H2,1-4H3,(H,22,25)/t13-,14+,16?,17-,18+,19-,21-/m0/s1
InChIKeyUYABGBLEKDBAOL-HJPJDBPWSA-N
XLogP2.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S,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-cyclopentylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,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-cyclopentylpropanamide?
The IUPAC name of (2S)-2-[(1S,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-cyclopentylpropanamide (CID 45361670) is (2S)-2-[(1S,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-cyclopentylpropanamide.
What is the SMILES notation for (2S)-2-[(1S,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-cyclopentylpropanamide?
The canonical SMILES for (2S)-2-[(1S,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-cyclopentylpropanamide is C[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NC3CCCC3)CC[C@@]2(C)CC[C@@H]1NS(C)(=O)=O.
What is the InChIKey of (2S)-2-[(1S,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-cyclopentylpropanamide?
The InChIKey is UYABGBLEKDBAOL-HJPJDBPWSA-N. The full InChI is InChI=1S/C21H38N2O4S/c1-13(20(25)22-15-7-5-6-8-15)16-9-11-21(3)12-10-17(23-28(4,26)27)14(2)18(21)19(16)24/h13-19,23-24H,5-12H2,1-4H3,(H,22,25)/t13-,14+,16?,17-,18+,19-,21-/m0/s1.
What are the key properties of (2S)-2-[(1S,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-cyclopentylpropanamide?
(2S)-2-[(1S,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-cyclopentylpropanamide has a molecular weight of 414.61 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,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-cyclopentylpropanamide is sourced from PubChem (CID 45361670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).