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

C27H39N3O4 — CID 38031561

IUPAC(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-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]1NC(=O)COc1ccccc1
InChIInChI=1S/C27H39N3O4/c1-18(26(33)30(4)16-8-15-28)21-11-13-27(3)14-12-22(19(2)24(27)25(21)32)29-23(31)17-34-20-9-6-5-7-10-20/h5-7,9-10,18-19,21-22,24-25,32H,8,11-14,16-17H2,1-4H3,(H,29,31)/t18-,19+,21-,22-,24+,25-,27-/m0/s1
InChIKeyCJONKFMYVDYVOC-RAMVYFITSA-N
MW469.63 g/mol
LogP3.38
Rot. Bonds8

About (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-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-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 38031561) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-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-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID38031561
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-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]1NC(=O)COc1ccccc1
InChIInChI=1S/C27H39N3O4/c1-18(26(33)30(4)16-8-15-28)21-11-13-27(3)14-12-22(19(2)24(27)25(21)32)29-23(31)17-34-20-9-6-5-7-10-20/h5-7,9-10,18-19,21-22,24-25,32H,8,11-14,16-17H2,1-4H3,(H,29,31)/t18-,19+,21-,22-,24+,25-,27-/m0/s1
InChIKeyCJONKFMYVDYVOC-RAMVYFITSA-N
XLogP3.38
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-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-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-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-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide (CID 38031561) is (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-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-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-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-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-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]1NC(=O)COc1ccccc1.
What is the InChIKey of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is CJONKFMYVDYVOC-RAMVYFITSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-18(26(33)30(4)16-8-15-28)21-11-13-27(3)14-12-22(19(2)24(27)25(21)32)29-23(31)17-34-20-9-6-5-7-10-20/h5-7,9-10,18-19,21-22,24-25,32H,8,11-14,16-17H2,1-4H3,(H,29,31)/t18-,19+,21-,22-,24+,25-,27-/m0/s1.
What are the key properties of (2S)-2-[(1S,2S,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-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-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 469.63 g/mol, XLogP of 3.38, 8 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-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 38031561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).