2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid

C38H41N3O7 — CID 143503321

About 2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid

2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid (PubChem CID 143503321) has the molecular formula C38H41N3O7 and a molecular weight of 651.76 g/mol. Its IUPAC name is 2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid
• PubChem CID: 143503321
• Molecular Formula: C38H41N3O7
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.29
• IUPAC Name: 2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid
• SMILES: COc1cccc2c(C(=O)NCc3cccc(COC(=O)C(=O)O)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccccc3)C4)c12
• InChI: InChI=1S/C38H41N3O7/c1-47-34-13-6-12-31-32(36(43)39-22-25-8-5-9-26(18-25)24-48-38(46)37(44)45)23-40(35(31)34)16-7-17-41-29-14-15-30(41)20-27(19-29)21-33(42)28-10-3-2-4-11-28/h2-6,8-13,18,23,27,29-30H,7,14-17,19-22,24H2,1H3,(H,39,43)(H,44,45)/t27?,29-,30+
• InChIKey: VTYOSCNIZDWKJC-LHWHBECUSA-N
• XLogP: 5.61
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid?

The IUPAC name of 2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid (CID 143503321) is 2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid.

What is the SMILES notation for 2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid?

The canonical SMILES for 2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid is COc1cccc2c(C(=O)NCc3cccc(COC(=O)C(=O)O)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccccc3)C4)c12.

What is the InChIKey of 2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid?

The InChIKey is VTYOSCNIZDWKJC-LHWHBECUSA-N. The full InChI is InChI=1S/C38H41N3O7/c1-47-34-13-6-12-31-32(36(43)39-22-25-8-5-9-26(18-25)24-48-38(46)37(44)45)23-40(35(31)34)16-7-17-41-29-14-15-30(41)20-27(19-29)21-33(42)28-10-3-2-4-11-28/h2-6,8-13,18,23,27,29-30H,7,14-17,19-22,24H2,1H3,(H,39,43)(H,44,45)/t27?,29-,30+.

What are the key properties of 2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid?

2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid has a molecular weight of 651.76 g/mol, XLogP of 5.61, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[[7-methoxy-1-[3-[(1R,5S)-3-phenacyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carbonyl]amino]methyl]phenyl]methoxy]-2-oxoacetic acid is sourced from PubChem (CID 143503321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).