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

C28H34N2O11 — CID 129210841

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

(2S)-4-[[3-[(2R)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid (PubChem CID 129210841) has the molecular formula C28H34N2O11 and a molecular weight of 574.58 g/mol. Its IUPAC name is (2S)-4-[[3-[(2R)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[3-[(2R)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
• PubChem CID: 129210841
• Molecular Formula: C28H34N2O11
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.22
• IUPAC Name: (2S)-4-[[3-[(2R)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@@H](C)OC(=O)CCNC(=O)C[C@H](O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C28H34N2O11/c1-14(39-21(33)7-10-29-20(32)13-16(31)25(34)35)26(36)40-18-6-8-28(37)19-12-15-4-5-17(38-3)23-22(15)27(28,24(18)41-23)9-11-30(19)2/h4-6,14,16,19,24,31,37H,7-13H2,1-3H3,(H,29,32)(H,34,35)/t14-,16+,19-,24+,27+,28-/m1/s1
• InChIKey: WSKOAVILPUYJDF-OHYDCWMQSA-N
• XLogP: -0.21
• TPSA: 181.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[[3-[(2R)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid (CID 129210841) is (2S)-4-[[3-[(2R)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid.

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

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

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

The InChIKey is WSKOAVILPUYJDF-OHYDCWMQSA-N. The full InChI is InChI=1S/C28H34N2O11/c1-14(39-21(33)7-10-29-20(32)13-16(31)25(34)35)26(36)40-18-6-8-28(37)19-12-15-4-5-17(38-3)23-22(15)27(28,24(18)41-23)9-11-30(19)2/h4-6,14,16,19,24,31,37H,7-13H2,1-3H3,(H,29,32)(H,34,35)/t14-,16+,19-,24+,27+,28-/m1/s1.

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

(2S)-4-[[3-[(2R)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 574.58 g/mol, XLogP of -0.21, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[3-[(2R)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 129210841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).