N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide

C28H38N2O4S — CID 162804808

About N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide

N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide (PubChem CID 162804808) has the molecular formula C28H38N2O4S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
• PubChem CID: 162804808
• Molecular Formula: C28H38N2O4S
• Molecular Weight: 498.69 g/mol
• Exact Mass: 498.26
• IUPAC Name: N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N[C@H]2CC[C@@]3(C)CC[C@@H]([C@H](C)C(=O)NCc4cccs4)[C@H](O)[C@H]3[C@H]2C)cc1
• InChI: InChI=1S/C28H38N2O4S/c1-17(26(32)29-16-21-6-5-15-35-21)22-11-13-28(3)14-12-23(18(2)24(28)25(22)31)30-27(33)19-7-9-20(34-4)10-8-19/h5-10,15,17-18,22-25,31H,11-14,16H2,1-4H3,(H,29,32)(H,30,33)/t17-,18-,22-,23-,24+,25-,28+/m0/s1
• InChIKey: OKVYVQHCLCSBBT-UVZJIXNCSA-N
• XLogP: 4.63
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide (CID 162804808) is N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H]2CC[C@@]3(C)CC[C@@H]([C@H](C)C(=O)NCc4cccs4)[C@H](O)[C@H]3[C@H]2C)cc1.

What is the InChIKey of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?

The InChIKey is OKVYVQHCLCSBBT-UVZJIXNCSA-N. The full InChI is InChI=1S/C28H38N2O4S/c1-17(26(32)29-16-21-6-5-15-35-21)22-11-13-28(3)14-12-23(18(2)24(28)25(22)31)30-27(33)19-7-9-20(34-4)10-8-19/h5-10,15,17-18,22-25,31H,11-14,16H2,1-4H3,(H,29,32)(H,30,33)/t17-,18-,22-,23-,24+,25-,28+/m0/s1.

What are the key properties of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?

N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide has a molecular weight of 498.69 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 162804808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).