(2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

C27H42N2O6 — CID 162804752

About (2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

(2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 162804752) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
• PubChem CID: 162804752
• Molecular Formula: C27H42N2O6
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.30
• IUPAC Name: (2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
• SMILES: COCC(=O)N[C@H]1CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc(OC)c(OC)c3)[C@H](O)[C@H]2[C@H]1C
• InChI: InChI=1S/C27H42N2O6/c1-16(26(32)28-14-18-7-8-21(34-5)22(13-18)35-6)19-9-11-27(3)12-10-20(29-23(30)15-33-4)17(2)24(27)25(19)31/h7-8,13,16-17,19-20,24-25,31H,9-12,14-15H2,1-6H3,(H,28,32)(H,29,30)/t16-,17-,19-,20-,24+,25-,27+/m0/s1
• InChIKey: CQDKDTUUTFVPEQ-QLQAEYLVSA-N
• XLogP: 2.91
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?

The IUPAC name of (2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 162804752) is (2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

What is the SMILES notation for (2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?

The canonical SMILES for (2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COCC(=O)N[C@H]1CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc(OC)c(OC)c3)[C@H](O)[C@H]2[C@H]1C.

What is the InChIKey of (2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?

The InChIKey is CQDKDTUUTFVPEQ-QLQAEYLVSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-16(26(32)28-14-18-7-8-21(34-5)22(13-18)35-6)19-9-11-27(3)12-10-20(29-23(30)15-33-4)17(2)24(27)25(19)31/h7-8,13,16-17,19-20,24-25,31H,9-12,14-15H2,1-6H3,(H,28,32)(H,29,30)/t16-,17-,19-,20-,24+,25-,27+/m0/s1.

What are the key properties of (2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?

(2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 490.64 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 162804752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).