[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate

C52H48N2O10 — CID 23748036

About [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate

[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate (PubChem CID 23748036) has the molecular formula C52H48N2O10 and a molecular weight of 860.96 g/mol. Its IUPAC name is [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate
• PubChem CID: 23748036
• Molecular Formula: C52H48N2O10
• Molecular Weight: 860.96 g/mol
• Exact Mass: 860.33
• IUPAC Name: [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate
• SMILES: CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
• InChI: InChI=1S/C52H48N2O10/c1-3-62-47(57)33-45-50(64-52(60)40-23-19-38(20-24-40)49(58)37-13-8-5-9-14-37)48(53-51(59)39-21-17-36(18-22-39)35-11-6-4-7-12-35)43-32-42(63-30-10-29-55)27-28-44(43)54(45)46(56)31-34-15-25-41(61-2)26-16-34/h4-9,11-28,32,45,48,50,55H,3,10,29-31,33H2,1-2H3,(H,53,59)/t45-,48-,50-/m0/s1
• InChIKey: FWALLDNNHYTNTH-VSAXIYFJSA-N
• XLogP: 7.96
• TPSA: 157.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.96
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
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 [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate?

The IUPAC name of [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate (CID 23748036) is [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate.

What is the SMILES notation for [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate?

The canonical SMILES for [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate is CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1.

What is the InChIKey of [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate?

The InChIKey is FWALLDNNHYTNTH-VSAXIYFJSA-N. The full InChI is InChI=1S/C52H48N2O10/c1-3-62-47(57)33-45-50(64-52(60)40-23-19-38(20-24-40)49(58)37-13-8-5-9-14-37)48(53-51(59)39-21-17-36(18-22-39)35-11-6-4-7-12-35)43-32-42(63-30-10-29-55)27-28-44(43)54(45)46(56)31-34-15-25-41(61-2)26-16-34/h4-9,11-28,32,45,48,50,55H,3,10,29-31,33H2,1-2H3,(H,53,59)/t45-,48-,50-/m0/s1.

What are the key properties of [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate?

[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate has a molecular weight of 860.96 g/mol, XLogP of 7.96, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-[(4-phenylbenzoyl)amino]-3,4-dihydro-2H-quinolin-3-yl] 4-benzoylbenzoate is sourced from PubChem (CID 23748036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).