(2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid

C32H39N3O14 — CID 122670781

About (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid

(2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 122670781) has the molecular formula C32H39N3O14 and a molecular weight of 689.67 g/mol. Its IUPAC name is (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 122670781
• Molecular Formula: C32H39N3O14
• Molecular Weight: 689.67 g/mol
• Exact Mass: 689.24
• IUPAC Name: (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)=CC[C@@]4(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C32H39N3O14/c1-14(36)27(40)33-17(29(42)43)12-22(38)47-20-7-8-32(49-23(39)13-18(30(44)45)34-28(41)15(2)37)21-11-16-5-6-19(46-4)25-24(16)31(32,26(20)48-25)9-10-35(21)3/h5-7,14-15,17-18,21,26,36-37H,8-13H2,1-4H3,(H,33,40)(H,34,41)(H,42,43)(H,44,45)/t14-,15-,17-,18-,21+,26-,31-,32+/m0/s1
• InChIKey: FCQJWIBPPJNHNY-ZXJHZQKISA-N
• XLogP: -1.25
• TPSA: 247.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.67
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 122670781) is (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)=CC[C@@]4(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is FCQJWIBPPJNHNY-ZXJHZQKISA-N. The full InChI is InChI=1S/C32H39N3O14/c1-14(36)27(40)33-17(29(42)43)12-22(38)47-20-7-8-32(49-23(39)13-18(30(44)45)34-28(41)15(2)37)21-11-16-5-6-19(46-4)25-24(16)31(32,26(20)48-25)9-10-35(21)3/h5-7,14-15,17-18,21,26,36-37H,8-13H2,1-4H3,(H,33,40)(H,34,41)(H,42,43)(H,44,45)/t14-,15-,17-,18-,21+,26-,31-,32+/m0/s1.

What are the key properties of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid?

(2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 689.67 g/mol, XLogP of -1.25, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-[(3S)-3-carboxy-3-[[(2S)-2-hydroxypropanoyl]amino]propanoyl]oxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 122670781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).