(2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid

C29H34N2O12 — CID 129210930

About (2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid

(2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid (PubChem CID 129210930) has the molecular formula C29H34N2O12 and a molecular weight of 602.59 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
• PubChem CID: 129210930
• Molecular Formula: C29H34N2O12
• Molecular Weight: 602.59 g/mol
• Exact Mass: 602.21
• IUPAC Name: (2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)CCC(=O)O[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)O)=CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314
• InChI: InChI=1S/C29H34N2O12/c1-14(26(36)30-16(27(37)38)13-20(32)33)41-21(34)6-7-22(35)42-18-8-9-29(39)19-12-15-4-5-17(40-3)24-23(15)28(29,25(18)43-24)10-11-31(19)2/h4-5,8,14,16,19,25,39H,6-7,9-13H2,1-3H3,(H,30,36)(H,32,33)(H,37,38)/t14-,16+,19-,25+,28+,29-/m0/s1
• InChIKey: FYBAFQUOHMKXMV-BHBQCMCWSA-N
• XLogP: 0.27
• TPSA: 198.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.59
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid (CID 129210930) is (2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid is COc1ccc2c3c1O[C@@H]1C(OC(=O)CCC(=O)O[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)O)=CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314.

What is the InChIKey of (2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

The InChIKey is FYBAFQUOHMKXMV-BHBQCMCWSA-N. The full InChI is InChI=1S/C29H34N2O12/c1-14(26(36)30-16(27(37)38)13-20(32)33)41-21(34)6-7-22(35)42-18-8-9-29(39)19-12-15-4-5-17(40-3)24-23(15)28(29,25(18)43-24)10-11-31(19)2/h4-5,8,14,16,19,25,39H,6-7,9-13H2,1-3H3,(H,30,36)(H,32,33)(H,37,38)/t14-,16+,19-,25+,28+,29-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

(2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid has a molecular weight of 602.59 g/mol, XLogP of 0.27, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 129210930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).