[(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate

C58H59FN4O9 — CID 143850149

About [(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate

[(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate (PubChem CID 143850149) has the molecular formula C58H59FN4O9 and a molecular weight of 975.13 g/mol. Its IUPAC name is [(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate.

Molecular Properties

• Compound Name: [(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate
• PubChem CID: 143850149
• Molecular Formula: C58H59FN4O9
• Molecular Weight: 975.13 g/mol
• Exact Mass: 974.43
• IUPAC Name: [(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate
• SMILES: Cc1cccc(CC(NC(=O)c2ccc(NC(=O)CCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2F)C(=O)N[C@@H](COCc2ccccc2)C(=O)COC(=O)c2c(C)cccc2C)c1
• InChI: InChI=1S/C58H59FN4O9/c1-37-16-14-21-41(30-37)31-50(56(67)63-51(35-70-33-40-19-6-4-7-20-40)52(64)36-71-57(68)54-38(2)17-15-18-39(54)3)62-55(66)47-28-27-42(32-49(47)59)61-53(65)26-8-5-13-29-60-58(69)72-34-48-45-24-11-9-22-43(45)44-23-10-12-25-46(44)48/h4,6-7,9-12,14-25,27-28,30,32,48,50-51H,5,8,13,26,29,31,33-36H2,1-3H3,(H,60,69)(H,61,65)(H,62,66)(H,63,67)/t50?,51-/m0/s1
• InChIKey: GCNQMNZNSNSTCA-NPGUAINNSA-N
• XLogP: 9.26
• TPSA: 178.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.13
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate?

The IUPAC name of [(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate (CID 143850149) is [(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate.

What is the SMILES notation for [(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate?

The canonical SMILES for [(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate is Cc1cccc(CC(NC(=O)c2ccc(NC(=O)CCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2F)C(=O)N[C@@H](COCc2ccccc2)C(=O)COC(=O)c2c(C)cccc2C)c1.

What is the InChIKey of [(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate?

The InChIKey is GCNQMNZNSNSTCA-NPGUAINNSA-N. The full InChI is InChI=1S/C58H59FN4O9/c1-37-16-14-21-41(30-37)31-50(56(67)63-51(35-70-33-40-19-6-4-7-20-40)52(64)36-71-57(68)54-38(2)17-15-18-39(54)3)62-55(66)47-28-27-42(32-49(47)59)61-53(65)26-8-5-13-29-60-58(69)72-34-48-45-24-11-9-22-43(45)44-23-10-12-25-46(44)48/h4,6-7,9-12,14-25,27-28,30,32,48,50-51H,5,8,13,26,29,31,33-36H2,1-3H3,(H,60,69)(H,61,65)(H,62,66)(H,63,67)/t50?,51-/m0/s1.

What are the key properties of [(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate?

[(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate has a molecular weight of 975.13 g/mol, XLogP of 9.26, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 143850149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).