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

C21H38N2O3 — CID 28962425

IUPAC(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide
SMILESCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NC(C)(C)C)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C21H38N2O3/c1-12(19(26)23-20(4,5)6)15-8-10-21(7)11-9-16(22-14(3)24)13(2)17(21)18(15)25/h12-13,15-18,25H,8-11H2,1-7H3,(H,22,24)(H,23,26)/t12-,13+,15-,16-,17+,18-,21-/m0/s1
InChIKeyOSNBPYDQOYZESG-AIMKKTKZSA-N
MW366.55 g/mol
LogP2.87
Rot. Bonds3

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

(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide (PubChem CID 28962425) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-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,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide
PubChem CID28962425
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Name(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide
SMILESCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NC(C)(C)C)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C21H38N2O3/c1-12(19(26)23-20(4,5)6)15-8-10-21(7)11-9-16(22-14(3)24)13(2)17(21)18(15)25/h12-13,15-18,25H,8-11H2,1-7H3,(H,22,24)(H,23,26)/t12-,13+,15-,16-,17+,18-,21-/m0/s1
InChIKeyOSNBPYDQOYZESG-AIMKKTKZSA-N
XLogP2.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-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,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide (CID 28962425) is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-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,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-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,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide is CC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NC(C)(C)C)[C@H](O)[C@H]2[C@@H]1C.
What is the InChIKey of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide?
The InChIKey is OSNBPYDQOYZESG-AIMKKTKZSA-N. The full InChI is InChI=1S/C21H38N2O3/c1-12(19(26)23-20(4,5)6)15-8-10-21(7)11-9-16(22-14(3)24)13(2)17(21)18(15)25/h12-13,15-18,25H,8-11H2,1-7H3,(H,22,24)(H,23,26)/t12-,13+,15-,16-,17+,18-,21-/m0/s1.
What are the key properties of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide?
(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide has a molecular weight of 366.55 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide is sourced from PubChem (CID 28962425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).