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

C32H34N2O11 — CID 129181143

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

(2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid (PubChem CID 129181143) has the molecular formula C32H34N2O11 and a molecular weight of 622.63 g/mol. Its IUPAC name is (2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
• PubChem CID: 129181143
• Molecular Formula: C32H34N2O11
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.22
• IUPAC Name: (2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
• SMILES: CN1CCC23c4c5ccc(O)c4OC2C(OC(=O)[C@H](OC(=O)CCNC(=O)C[C@H](O)C(=O)O)c2ccccc2)=CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C32H34N2O11/c1-34-14-12-31-25-18-7-8-19(35)27(25)45-28(31)21(9-11-32(31,42)22(34)15-18)43-30(41)26(17-5-3-2-4-6-17)44-24(38)10-13-33-23(37)16-20(36)29(39)40/h2-9,20,22,26,28,35-36,42H,10-16H2,1H3,(H,33,37)(H,39,40)/t20-,22+,26+,28?,31?,32+/m0/s1
• InChIKey: BMBJYLMSDXKWCQ-LQJUHVFHSA-N
• XLogP: 0.84
• TPSA: 192.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid (CID 129181143) is (2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid.

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

The canonical SMILES for (2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid is CN1CCC23c4c5ccc(O)c4OC2C(OC(=O)[C@H](OC(=O)CCNC(=O)C[C@H](O)C(=O)O)c2ccccc2)=CC[C@@]3(O)[C@H]1C5.

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

The InChIKey is BMBJYLMSDXKWCQ-LQJUHVFHSA-N. The full InChI is InChI=1S/C32H34N2O11/c1-34-14-12-31-25-18-7-8-19(35)27(25)45-28(31)21(9-11-32(31,42)22(34)15-18)43-30(41)26(17-5-3-2-4-6-17)44-24(38)10-13-33-23(37)16-20(36)29(39)40/h2-9,20,22,26,28,35-36,42H,10-16H2,1H3,(H,33,37)(H,39,40)/t20-,22+,26+,28?,31?,32+/m0/s1.

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

(2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 622.63 g/mol, XLogP of 0.84, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[3-[(1R)-2-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 129181143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).