(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-tert-butylpropanamide

C20H38N2O4S — CID 45361668

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-tert-butylpropanamide
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NC(C)(C)C)CC[C@@]2(C)CC[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C20H38N2O4S/c1-12(18(24)21-19(3,4)5)14-8-10-20(6)11-9-15(22-27(7,25)26)13(2)16(20)17(14)23/h12-17,22-23H,8-11H2,1-7H3,(H,21,24)/t12-,13+,14?,15-,16+,17-,20-/m0/s1
InChIKeyRTTAZMJLXJBDQF-ZGAXFOFZSA-N
MW402.60 g/mol
LogP2.28
Rot. Bonds4

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-tert-butylpropanamide

(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-tert-butylpropanamide (PubChem CID 45361668) has the molecular formula C20H38N2O4S and a molecular weight of 402.60 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-tert-butylpropanamide.

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-tert-butylpropanamide
PubChem CID45361668
Molecular FormulaC20H38N2O4S
Molecular Weight402.60 g/mol
Exact Mass402.26
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-tert-butylpropanamide
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NC(C)(C)C)CC[C@@]2(C)CC[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C20H38N2O4S/c1-12(18(24)21-19(3,4)5)14-8-10-20(6)11-9-15(22-27(7,25)26)13(2)16(20)17(14)23/h12-17,22-23H,8-11H2,1-7H3,(H,21,24)/t12-,13+,14?,15-,16+,17-,20-/m0/s1
InChIKeyRTTAZMJLXJBDQF-ZGAXFOFZSA-N
XLogP2.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 52.28
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-tert-butylpropanamide with MolForge

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

Launch Full Analysis

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-tert-butylpropanamide?
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-tert-butylpropanamide (CID 45361668) 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-tert-butylpropanamide.
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-tert-butylpropanamide?
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-tert-butylpropanamide is C[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NC(C)(C)C)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-tert-butylpropanamide?
The InChIKey is RTTAZMJLXJBDQF-ZGAXFOFZSA-N. The full InChI is InChI=1S/C20H38N2O4S/c1-12(18(24)21-19(3,4)5)14-8-10-20(6)11-9-15(22-27(7,25)26)13(2)16(20)17(14)23/h12-17,22-23H,8-11H2,1-7H3,(H,21,24)/t12-,13+,14?,15-,16+,17-,20-/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-tert-butylpropanamide?
(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-tert-butylpropanamide has a molecular weight of 402.60 g/mol, XLogP of 2.28, 4 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-tert-butylpropanamide is sourced from PubChem (CID 45361668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).