2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid

C27H36N2O7 — CID 89023313

About 2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid

2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 89023313) has the molecular formula C27H36N2O7 and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 89023313
• Molecular Formula: C27H36N2O7
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.25
• IUPAC Name: 2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
• SMILES: Cc1ccc(OC(=O)CCC(=O)NC(C(=O)O)C(C)C)c2c1[C@]13CCN(C)[C@H](C)C1CCC(=O)[C@@H]3O2
• InChI: InChI=1S/C27H36N2O7/c1-14(2)23(26(33)34)28-20(31)10-11-21(32)35-19-9-6-15(3)22-24(19)36-25-18(30)8-7-17-16(4)29(5)13-12-27(17,22)25/h6,9,14,16-17,23,25H,7-8,10-13H2,1-5H3,(H,28,31)(H,33,34)/t16-,17?,23?,25+,27+/m1/s1
• InChIKey: MPOLSIFPUFCGHD-CSMGYSAKSA-N
• XLogP: 2.61
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 89023313) is 2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid is Cc1ccc(OC(=O)CCC(=O)NC(C(=O)O)C(C)C)c2c1[C@]13CCN(C)[C@H](C)C1CCC(=O)[C@@H]3O2.

What is the InChIKey of 2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is MPOLSIFPUFCGHD-CSMGYSAKSA-N. The full InChI is InChI=1S/C27H36N2O7/c1-14(2)23(26(33)34)28-20(31)10-11-21(32)35-19-9-6-15(3)22-24(19)36-25-18(30)8-7-17-16(4)29(5)13-12-27(17,22)25/h6,9,14,16-17,23,25H,7-8,10-13H2,1-5H3,(H,28,31)(H,33,34)/t16-,17?,23?,25+,27+/m1/s1.

What are the key properties of 2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 500.59 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(4R,7aR,12bS)-3,4,12-trimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 89023313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).