tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

C31H44N2O7 — CID 59571304

About tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate (PubChem CID 59571304) has the molecular formula C31H44N2O7 and a molecular weight of 556.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
• PubChem CID: 59571304
• Molecular Formula: C31H44N2O7
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.31
• IUPAC Name: tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
• SMILES: COc1ccc2c3c1O[C@H]1[C@@H](OC(=O)CCC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)CCC4[C@@H](C2)N(C)CC[C@@]341
• InChI: InChI=1S/C31H44N2O7/c1-17(2)26(29(36)40-30(3,4)5)32-23(34)12-13-24(35)38-22-11-9-19-20-16-18-8-10-21(37-7)27-25(18)31(19,28(22)39-27)14-15-33(20)6/h8,10,17,19-20,22,26,28H,9,11-16H2,1-7H3,(H,32,34)/t19?,20-,22+,26+,28+,31+/m1/s1
• InChIKey: LNBCHMLVFYQNCC-NZBZTBRZSA-N
• XLogP: 3.54
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate (CID 59571304) is tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate is COc1ccc2c3c1O[C@H]1[C@@H](OC(=O)CCC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)CCC4[C@@H](C2)N(C)CC[C@@]341.

What is the InChIKey of tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?

The InChIKey is LNBCHMLVFYQNCC-NZBZTBRZSA-N. The full InChI is InChI=1S/C31H44N2O7/c1-17(2)26(29(36)40-30(3,4)5)32-23(34)12-13-24(35)38-22-11-9-19-20-16-18-8-10-21(37-7)27-25(18)31(19,28(22)39-27)14-15-33(20)6/h8,10,17,19-20,22,26,28H,9,11-16H2,1-7H3,(H,32,34)/t19?,20-,22+,26+,28+,31+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?

tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate has a molecular weight of 556.70 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 59571304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).