(2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid

C29H27N3O5 — CID 143643502

IUPAC(2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(OC3C[C@@H](C(=O)O)N(C(=O)NCc4ccccc4)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C29H27N3O5/c1-36-21-12-13-23-25(14-21)31-24(20-10-6-3-7-11-20)16-27(23)37-22-15-26(28(33)34)32(18-22)29(35)30-17-19-8-4-2-5-9-19/h2-14,16,22,26H,15,17-18H2,1H3,(H,30,35)(H,33,34)/t22?,26-/m0/s1
InChIKeyZFDJXRIEEAPGHL-XGCAABAXSA-N
MW497.55 g/mol
LogP4.73
Rot. Bonds7

About (2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid

(2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid (PubChem CID 143643502) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is (2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
PubChem CID143643502
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name(2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(OC3C[C@@H](C(=O)O)N(C(=O)NCc4ccccc4)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C29H27N3O5/c1-36-21-12-13-23-25(14-21)31-24(20-10-6-3-7-11-20)16-27(23)37-22-15-26(28(33)34)32(18-22)29(35)30-17-19-8-4-2-5-9-19/h2-14,16,22,26H,15,17-18H2,1H3,(H,30,35)(H,33,34)/t22?,26-/m0/s1
InChIKeyZFDJXRIEEAPGHL-XGCAABAXSA-N
XLogP4.73
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 143643438
2-(cyclopropylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylic acid
CID 141060869
tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 58194889
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595
1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 123817611
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 58021869
4-(1-iodo-5-methylpyrrolidin-3-yl)oxy-7-methoxy-2-phenylquinoline
CID 143036531
(2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59044925
(1R,2S,4S)-2-amino-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxylic acid
CID 69315373
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 68803795
(1R)-2-ethyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59907519
1-[3-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 141203944

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid (CID 143643502) is (2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid is COc1ccc2c(OC3C[C@@H](C(=O)O)N(C(=O)NCc4ccccc4)C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?
The InChIKey is ZFDJXRIEEAPGHL-XGCAABAXSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-36-21-12-13-23-25(14-21)31-24(20-10-6-3-7-11-20)16-27(23)37-22-15-26(28(33)34)32(18-22)29(35)30-17-19-8-4-2-5-9-19/h2-14,16,22,26H,15,17-18H2,1H3,(H,30,35)(H,33,34)/t22?,26-/m0/s1.
What are the key properties of (2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid?
(2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 497.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143643502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).