[1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)

C49H54F6N6O11 — CID 87142800

About [1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)

[1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87142800) has the molecular formula C49H54F6N6O11 and a molecular weight of 1016.99 g/mol. Its IUPAC name is [1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87142800
• Molecular Formula: C49H54F6N6O11
• Molecular Weight: 1016.99 g/mol
• Exact Mass: 1016.38
• IUPAC Name: [1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(CCCC(=O)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C45H52N6O7.2C2HF3O2/c1-50(43(56)23-28-51-26-21-34(22-27-51)58-45(57)48-38-14-6-5-13-35(38)32-10-3-2-4-11-32)25-8-15-41(54)47-33-12-7-9-31(29-33)20-24-46-30-40(53)36-16-18-39(52)44-37(36)17-19-42(55)49-44;2*3-2(4,5)1(6)7/h2-7,9-14,16-19,29,34,40,46,52-53H,8,15,20-28,30H2,1H3,(H,47,54)(H,48,57)(H,49,55);2*(H,6,7)/t40-;;/m0../s1
• InChIKey: KTFANKQKMWTGIT-ZXYSCAFTSA-N
• XLogP: 7.31
• TPSA: 250.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1016.99
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) (CID 87142800) is [1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) is CN(CCCC(=O)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KTFANKQKMWTGIT-ZXYSCAFTSA-N. The full InChI is InChI=1S/C45H52N6O7.2C2HF3O2/c1-50(43(56)23-28-51-26-21-34(22-27-51)58-45(57)48-38-14-6-5-13-35(38)32-10-3-2-4-11-32)25-8-15-41(54)47-33-12-7-9-31(29-33)20-24-46-30-40(53)36-16-18-39(52)44-37(36)17-19-42(55)49-44;2*3-2(4,5)1(6)7/h2-7,9-14,16-19,29,34,40,46,52-53H,8,15,20-28,30H2,1H3,(H,47,54)(H,48,57)(H,49,55);2*(H,6,7)/t40-;;/m0../s1.

What are the key properties of [1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)?

[1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1016.99 g/mol, XLogP of 7.31, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87142800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).