[7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid)

C52H58F6N6O11 — CID 122689832

About [7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid)

[7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122689832) has the molecular formula C52H58F6N6O11 and a molecular weight of 1057.05 g/mol. Its IUPAC name is [7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 122689832
• Molecular Formula: C52H58F6N6O11
• Molecular Weight: 1057.05 g/mol
• Exact Mass: 1056.41
• IUPAC Name: [7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(CCCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC2(CC1)CC(N(C(=O)O)c1ccccc1-c1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C48H56N6O7.2C2HF3O2/c1-52(25-8-7-13-43(57)50-35-16-14-33(15-17-35)31-49-32-42(56)38-18-20-41(55)46-39(38)19-21-44(58)51-46)45(59)22-26-53-27-23-48(24-28-53)29-36(30-48)54(47(60)61)40-12-6-5-11-37(40)34-9-3-2-4-10-34;2*3-2(4,5)1(6)7/h2-6,9-12,14-21,36,42,49,55-56H,7-8,13,22-32H2,1H3,(H,50,57)(H,51,58)(H,60,61);2*(H,6,7)/t42-;;/m0../s1
• InChIKey: KJASPEYYPHYDBW-ZOFHJQSXSA-N
• XLogP: 8.38
• TPSA: 253.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.05
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid) (CID 122689832) is [7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid) is CN(CCCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC2(CC1)CC(N(C(=O)O)c1ccccc1-c1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KJASPEYYPHYDBW-ZOFHJQSXSA-N. The full InChI is InChI=1S/C48H56N6O7.2C2HF3O2/c1-52(25-8-7-13-43(57)50-35-16-14-33(15-17-35)31-49-32-42(56)38-18-20-41(55)46-39(38)19-21-44(58)51-46)45(59)22-26-53-27-23-48(24-28-53)29-36(30-48)54(47(60)61)40-12-6-5-11-37(40)34-9-3-2-4-10-34;2*3-2(4,5)1(6)7/h2-6,9-12,14-21,36,42,49,55-56H,7-8,13,22-32H2,1H3,(H,50,57)(H,51,58)(H,60,61);2*(H,6,7)/t42-;;/m0../s1.

What are the key properties of [7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid)?

[7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1057.05 g/mol, XLogP of 8.38, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122689832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).