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

C27H42N2O3 — CID 38031486

IUPAC(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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@H]([C@H](C)C(=O)NC(C)(C)C)CC[C@@]2(C)CC[C@@H]1NC(=O)Cc1ccccc1
InChIInChI=1S/C27H42N2O3/c1-17(25(32)29-26(3,4)5)20-12-14-27(6)15-13-21(18(2)23(27)24(20)31)28-22(30)16-19-10-8-7-9-11-19/h7-11,17-18,20-21,23-24,31H,12-16H2,1-6H3,(H,28,30)(H,29,32)/t17-,18+,20-,21-,23+,24-,27-/m0/s1
InChIKeyYPHBQXFAIJVVDD-GVGXLFMHSA-N
MW442.64 g/mol
LogP4.09
Rot. Bonds5

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

(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide (PubChem CID 38031486) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide
PubChem CID38031486
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Name(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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@H]([C@H](C)C(=O)NC(C)(C)C)CC[C@@]2(C)CC[C@@H]1NC(=O)Cc1ccccc1
InChIInChI=1S/C27H42N2O3/c1-17(25(32)29-26(3,4)5)20-12-14-27(6)15-13-21(18(2)23(27)24(20)31)28-22(30)16-19-10-8-7-9-11-19/h7-11,17-18,20-21,23-24,31H,12-16H2,1-6H3,(H,28,30)(H,29,32)/t17-,18+,20-,21-,23+,24-,27-/m0/s1
InChIKeyYPHBQXFAIJVVDD-GVGXLFMHSA-N
XLogP4.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.64
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide (CID 38031486) is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-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@H]([C@H](C)C(=O)NC(C)(C)C)CC[C@@]2(C)CC[C@@H]1NC(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide?
The InChIKey is YPHBQXFAIJVVDD-GVGXLFMHSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-17(25(32)29-26(3,4)5)20-12-14-27(6)15-13-21(18(2)23(27)24(20)31)28-22(30)16-19-10-8-7-9-11-19/h7-11,17-18,20-21,23-24,31H,12-16H2,1-6H3,(H,28,30)(H,29,32)/t17-,18+,20-,21-,23+,24-,27-/m0/s1.
What are the key properties of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide?
(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide has a molecular weight of 442.64 g/mol, XLogP of 4.09, 5 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)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-tert-butylpropanamide is sourced from PubChem (CID 38031486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).