2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane

C26H34N2O7S — CID 161250668

About 2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane

2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane (PubChem CID 161250668) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is 2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane.

Molecular Properties

• Compound Name: 2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane
• PubChem CID: 161250668
• Molecular Formula: C26H34N2O7S
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.21
• IUPAC Name: 2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane
• SMILES: CC(C)C(NC(=O)CCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CCC4[C@@H](C2)N(C)CC[C@@]341)C(=O)O.S
• InChI: InChI=1S/C26H32N2O7.H2S/c1-13(2)22(25(32)33)27-19(30)8-9-20(31)34-18-7-4-14-12-16-15-5-6-17(29)24-26(15,10-11-28(16)3)21(14)23(18)35-24;/h4,7,13,15-16,22,24H,5-6,8-12H2,1-3H3,(H,27,30)(H,32,33);1H2/t15?,16-,22?,24+,26+;/m1./s1
• InChIKey: VBFNYCUBOPBVLA-ISELSJIQSA-N
• XLogP: 1.95
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane?

The IUPAC name of 2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane (CID 161250668) is 2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane.

What is the SMILES notation for 2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane?

The canonical SMILES for 2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane is CC(C)C(NC(=O)CCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CCC4[C@@H](C2)N(C)CC[C@@]341)C(=O)O.S.

What is the InChIKey of 2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane?

The InChIKey is VBFNYCUBOPBVLA-ISELSJIQSA-N. The full InChI is InChI=1S/C26H32N2O7.H2S/c1-13(2)22(25(32)33)27-19(30)8-9-20(31)34-18-7-4-14-12-16-15-5-6-17(29)24-26(15,10-11-28(16)3)21(14)23(18)35-24;/h4,7,13,15-16,22,24H,5-6,8-12H2,1-3H3,(H,27,30)(H,32,33);1H2/t15?,16-,22?,24+,26+;/m1./s1.

What are the key properties of 2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane?

2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane has a molecular weight of 518.63 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane is sourced from PubChem (CID 161250668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).