2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid

C36H39N3O6 — CID 174233519

About 2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid

2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid (PubChem CID 174233519) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is 2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid
• PubChem CID: 174233519
• Molecular Formula: C36H39N3O6
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.28
• IUPAC Name: 2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid
• SMILES: Cc1ccc(C[C@@H](C(=O)N(C)CC(=O)O)N2CCC=CC[C@H](N(C)C(=O)OCC3c4ccccc4-c4ccccc43)C2=O)cc1
• InChI: InChI=1S/C36H39N3O6/c1-24-16-18-25(19-17-24)21-32(34(42)37(2)22-33(40)41)39-20-10-4-5-15-31(35(39)43)38(3)36(44)45-23-30-28-13-8-6-11-26(28)27-12-7-9-14-29(27)30/h4-9,11-14,16-19,30-32H,10,15,20-23H2,1-3H3,(H,40,41)/t31-,32-/m0/s1
• InChIKey: KHFRBPIEDWIJTD-ACHIHNKUSA-N
• XLogP: 4.88
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid (CID 174233519) is 2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid is Cc1ccc(C[C@@H](C(=O)N(C)CC(=O)O)N2CCC=CC[C@H](N(C)C(=O)OCC3c4ccccc4-c4ccccc43)C2=O)cc1.

What is the InChIKey of 2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid?

The InChIKey is KHFRBPIEDWIJTD-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H39N3O6/c1-24-16-18-25(19-17-24)21-32(34(42)37(2)22-33(40)41)39-20-10-4-5-15-31(35(39)43)38(3)36(44)45-23-30-28-13-8-6-11-26(28)27-12-7-9-14-29(27)30/h4-9,11-14,16-19,30-32H,10,15,20-23H2,1-3H3,(H,40,41)/t31-,32-/m0/s1.

What are the key properties of 2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid?

2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid has a molecular weight of 609.72 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid is sourced from PubChem (CID 174233519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).