N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide

C23H40N2O4 — CID 45361363

About N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide

N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide (PubChem CID 45361363) has the molecular formula C23H40N2O4 and a molecular weight of 408.58 g/mol. Its IUPAC name is N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide
• PubChem CID: 45361363
• Molecular Formula: C23H40N2O4
• Molecular Weight: 408.58 g/mol
• Exact Mass: 408.30
• IUPAC Name: N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide
• SMILES: COC[C@H]1CCCN1C(=O)[C@@H](C)C1CC[C@@]2(C)CC[C@H](NC(C)=O)[C@@H](C)[C@@H]2[C@H]1O
• InChI: InChI=1S/C23H40N2O4/c1-14(22(28)25-12-6-7-17(25)13-29-5)18-8-10-23(4)11-9-19(24-16(3)26)15(2)20(23)21(18)27/h14-15,17-21,27H,6-13H2,1-5H3,(H,24,26)/t14-,15+,17+,18?,19-,20+,21-,23-/m0/s1
• InChIKey: QXHCJQYQGNJXCN-JEVXGXBBSA-N
• XLogP: 2.59
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.58
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide?

The IUPAC name of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide (CID 45361363) is N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide.

What is the SMILES notation for N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide?

The canonical SMILES for N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide is COC[C@H]1CCCN1C(=O)[C@@H](C)C1CC[C@@]2(C)CC[C@H](NC(C)=O)[C@@H](C)[C@@H]2[C@H]1O.

What is the InChIKey of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide?

The InChIKey is QXHCJQYQGNJXCN-JEVXGXBBSA-N. The full InChI is InChI=1S/C23H40N2O4/c1-14(22(28)25-12-6-7-17(25)13-29-5)18-8-10-23(4)11-9-19(24-16(3)26)15(2)20(23)21(18)27/h14-15,17-21,27H,6-13H2,1-5H3,(H,24,26)/t14-,15+,17+,18?,19-,20+,21-,23-/m0/s1.

What are the key properties of N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide?

N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide has a molecular weight of 408.58 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,4aS,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]acetamide is sourced from PubChem (CID 45361363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).