[(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] 2-phenylbenzoate

C51H48N2O9 — CID 23947570

IUPAC[(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] 2-phenylbenzoate
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2-c2ccccc2)[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C51H48N2O9/c1-3-60-47(56)33-45-49(62-51(58)42-18-11-10-17-41(42)37-15-8-5-9-16-37)48(52-50(57)38-23-21-36(22-24-38)35-13-6-4-7-14-35)43-32-40(61-30-12-29-54)27-28-44(43)53(45)46(55)31-34-19-25-39(59-2)26-20-34/h4-11,13-28,32,45,48-49,54H,3,12,29-31,33H2,1-2H3,(H,52,57)/t45-,48-,49-/m0/s1
InChIKeyMEQKDUOJCAJYCI-MHZWMXRMSA-N
MW832.95 g/mol
LogP8.40
Rot. Bonds16

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] 2-phenylbenzoate

[(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] 2-phenylbenzoate (PubChem CID 23947570) has the molecular formula C51H48N2O9 and a molecular weight of 832.95 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] 2-phenylbenzoate.

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] 2-phenylbenzoate
PubChem CID23947570
Molecular FormulaC51H48N2O9
Molecular Weight832.95 g/mol
Exact Mass832.34
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] 2-phenylbenzoate
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2-c2ccccc2)[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C51H48N2O9/c1-3-60-47(56)33-45-49(62-51(58)42-18-11-10-17-41(42)37-15-8-5-9-16-37)48(52-50(57)38-23-21-36(22-24-38)35-13-6-4-7-14-35)43-32-40(61-30-12-29-54)27-28-44(43)53(45)46(55)31-34-19-25-39(59-2)26-20-34/h4-11,13-28,32,45,48-49,54H,3,12,29-31,33H2,1-2H3,(H,52,57)/t45-,48-,49-/m0/s1
InChIKeyMEQKDUOJCAJYCI-MHZWMXRMSA-N
XLogP8.40
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.95
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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] 2-phenylbenzoate with MolForge

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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] 2-phenylbenzoate?
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] 2-phenylbenzoate (CID 23947570) 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] 2-phenylbenzoate.
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] 2-phenylbenzoate?
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] 2-phenylbenzoate is CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccccc2-c2ccccc2)[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] 2-phenylbenzoate?
The InChIKey is MEQKDUOJCAJYCI-MHZWMXRMSA-N. The full InChI is InChI=1S/C51H48N2O9/c1-3-60-47(56)33-45-49(62-51(58)42-18-11-10-17-41(42)37-15-8-5-9-16-37)48(52-50(57)38-23-21-36(22-24-38)35-13-6-4-7-14-35)43-32-40(61-30-12-29-54)27-28-44(43)53(45)46(55)31-34-19-25-39(59-2)26-20-34/h4-11,13-28,32,45,48-49,54H,3,12,29-31,33H2,1-2H3,(H,52,57)/t45-,48-,49-/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] 2-phenylbenzoate?
[(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] 2-phenylbenzoate has a molecular weight of 832.95 g/mol, XLogP of 8.40, 16 rotatable bonds, 2 hydrogen bond donors, and 9 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] 2-phenylbenzoate is sourced from PubChem (CID 23947570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).