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

C33H42N2O13 — CID 122681569

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

(2S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 122681569) has the molecular formula C33H42N2O13 and a molecular weight of 674.70 g/mol. Its IUPAC name is (2S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 122681569
• Molecular Formula: C33H42N2O13
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.27
• IUPAC Name: (2S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](OC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O
• InChI: InChI=1S/C33H42N2O13/c1-16(45-30(42)48-31(3,4)5)27(38)34-20(28(39)40)14-23(37)44-17(2)29(41)46-21-9-10-33(43)22-13-18-7-8-19(15-36)25-24(18)32(33,26(21)47-25)11-12-35(22)6/h7-9,16-17,20,22,26,36,43H,10-15H2,1-6H3,(H,34,38)(H,39,40)/t16-,17-,20-,22+,26-,32-,33+/m0/s1
• InChIKey: QSRWHCGMIOPHQQ-ZTPVBXPWSA-N
• XLogP: 1.23
• TPSA: 207.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]-4-oxobutanoic acid (CID 122681569) is (2S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (2S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]-4-oxobutanoic acid is C[C@H](OC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.

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

The InChIKey is QSRWHCGMIOPHQQ-ZTPVBXPWSA-N. The full InChI is InChI=1S/C33H42N2O13/c1-16(45-30(42)48-31(3,4)5)27(38)34-20(28(39)40)14-23(37)44-17(2)29(41)46-21-9-10-33(43)22-13-18-7-8-19(15-36)25-24(18)32(33,26(21)47-25)11-12-35(22)6/h7-9,16-17,20,22,26,36,43H,10-15H2,1-6H3,(H,34,38)(H,39,40)/t16-,17-,20-,22+,26-,32-,33+/m0/s1.

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

(2S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 674.70 g/mol, XLogP of 1.23, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 122681569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).