[(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate

C59H60FN3O9 — CID 58176289

About [(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate

[(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate (PubChem CID 58176289) has the molecular formula C59H60FN3O9 and a molecular weight of 974.14 g/mol. Its IUPAC name is [(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate.

Molecular Properties

• Compound Name: [(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate
• PubChem CID: 58176289
• Molecular Formula: C59H60FN3O9
• Molecular Weight: 974.14 g/mol
• Exact Mass: 973.43
• IUPAC Name: [(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate
• SMILES: Cc1cccc(C[C@H](NC(=O)c2ccc(NC(=O)CCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2F)C(=O)C[C@@H](COCc2ccccc2)C(=O)COC(=O)c2c(C)cccc2C)c1
• InChI: InChI=1S/C59H60FN3O9/c1-38-16-14-21-42(30-38)31-52(53(64)32-43(35-70-34-41-19-6-4-7-20-41)54(65)37-71-58(68)56-39(2)17-15-18-40(56)3)63-57(67)49-28-27-44(33-51(49)60)62-55(66)26-8-5-13-29-61-59(69)72-36-50-47-24-11-9-22-45(47)46-23-10-12-25-48(46)50/h4,6-7,9-12,14-25,27-28,30,33,43,50,52H,5,8,13,26,29,31-32,34-37H2,1-3H3,(H,61,69)(H,62,66)(H,63,67)/t43-,52-/m0/s1
• InChIKey: JVRMYETXPDQGAV-FJAUTCNGSA-N
• XLogP: 10.35
• TPSA: 166.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.14
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	3
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,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate?

The IUPAC name of [(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate (CID 58176289) is [(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate.

What is the SMILES notation for [(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate?

The canonical SMILES for [(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate is Cc1cccc(C[C@H](NC(=O)c2ccc(NC(=O)CCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc2F)C(=O)C[C@@H](COCc2ccccc2)C(=O)COC(=O)c2c(C)cccc2C)c1.

What is the InChIKey of [(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate?

The InChIKey is JVRMYETXPDQGAV-FJAUTCNGSA-N. The full InChI is InChI=1S/C59H60FN3O9/c1-38-16-14-21-42(30-38)31-52(53(64)32-43(35-70-34-41-19-6-4-7-20-41)54(65)37-71-58(68)56-39(2)17-15-18-40(56)3)63-57(67)49-28-27-44(33-51(49)60)62-55(66)26-8-5-13-29-61-59(69)72-36-50-47-24-11-9-22-45(47)46-23-10-12-25-48(46)50/h4,6-7,9-12,14-25,27-28,30,33,43,50,52H,5,8,13,26,29,31-32,34-37H2,1-3H3,(H,61,69)(H,62,66)(H,63,67)/t43-,52-/m0/s1.

What are the key properties of [(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate?

[(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate has a molecular weight of 974.14 g/mol, XLogP of 10.35, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 58176289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).