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

C26H42N2O4 — CID 28962622

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

N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide (PubChem CID 28962622) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide
• PubChem CID: 28962622
• Molecular Formula: C26H42N2O4
• Molecular Weight: 446.63 g/mol
• Exact Mass: 446.31
• IUPAC Name: N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide
• SMILES: C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NCc3ccco3)CC[C@@]2(C)CC[C@@H]1NC(=O)CC(C)(C)C
• InChI: InChI=1S/C26H42N2O4/c1-16(24(31)27-15-18-8-7-13-32-18)19-9-11-26(6)12-10-20(17(2)22(26)23(19)30)28-21(29)14-25(3,4)5/h7-8,13,16-17,19-20,22-23,30H,9-12,14-15H2,1-6H3,(H,27,31)(H,28,29)/t16-,17+,19+,20-,22+,23-,26-/m0/s1
• InChIKey: GLMIPOICBAYVRZ-MTWOVEBYSA-N
• XLogP: 4.28
• TPSA: 91.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.63
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide (CID 28962622) is N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide is C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NCc3ccco3)CC[C@@]2(C)CC[C@@H]1NC(=O)CC(C)(C)C.

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

The InChIKey is GLMIPOICBAYVRZ-MTWOVEBYSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-16(24(31)27-15-18-8-7-13-32-18)19-9-11-26(6)12-10-20(17(2)22(26)23(19)30)28-21(29)14-25(3,4)5/h7-8,13,16-17,19-20,22-23,30H,9-12,14-15H2,1-6H3,(H,27,31)(H,28,29)/t16-,17+,19+,20-,22+,23-,26-/m0/s1.

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

N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide has a molecular weight of 446.63 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 28962622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).