(2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid

C28H35N5O7 — CID 143643316

IUPAC(2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(OC3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-n3cccn3)nc2c1
InChIInChI=1S/C28H35N5O7/c1-16(2)24(31-27(37)40-28(3,4)5)25(34)32-15-18(13-21(32)26(35)36)39-22-14-23(33-11-7-10-29-33)30-20-12-17(38-6)8-9-19(20)22/h7-12,14,16,18,21,24H,13,15H2,1-6H3,(H,31,37)(H,35,36)/t18?,21-,24-/m0/s1
InChIKeyDBEONAOTZPQFPB-ZCAYSAGXSA-N
MW553.62 g/mol
LogP3.41
Rot. Bonds8

About (2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid

(2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 143643316) has the molecular formula C28H35N5O7 and a molecular weight of 553.62 g/mol. Its IUPAC name is (2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID143643316
Molecular FormulaC28H35N5O7
Molecular Weight553.62 g/mol
Exact Mass553.25
IUPAC Name(2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(OC3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-n3cccn3)nc2c1
InChIInChI=1S/C28H35N5O7/c1-16(2)24(31-27(37)40-28(3,4)5)25(34)32-15-18(13-21(32)26(35)36)39-22-14-23(33-11-7-10-29-33)30-20-12-17(38-6)8-9-19(20)22/h7-12,14,16,18,21,24H,13,15H2,1-6H3,(H,31,37)(H,35,36)/t18?,21-,24-/m0/s1
InChIKeyDBEONAOTZPQFPB-ZCAYSAGXSA-N
XLogP3.41
TPSA145.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(1R)-2-ethenyl-1-[[(2S,4S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 58766477
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 59441221
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-4-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 59783247
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595
tert-butyl N-[1-[2-[[1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 20769319
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500738
tert-butyl N-[(2R)-1-[(2S,4S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(7E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89042645
tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70861031
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 24997487
[(1R,3R)-3-methylcyclopentyl] N-[(2S)-1-[(2S)-2-carbamoyl-4-[7-methoxy-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129195407
2-[[(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,5-dimethylhepta-4,6-dienoic acid
CID 173491215
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 20769331

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid (CID 143643316) is (2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid is COc1ccc2c(OC3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-n3cccn3)nc2c1.
What is the InChIKey of (2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DBEONAOTZPQFPB-ZCAYSAGXSA-N. The full InChI is InChI=1S/C28H35N5O7/c1-16(2)24(31-27(37)40-28(3,4)5)25(34)32-15-18(13-21(32)26(35)36)39-22-14-23(33-11-7-10-29-33)30-20-12-17(38-6)8-9-19(20)22/h7-12,14,16,18,21,24H,13,15H2,1-6H3,(H,31,37)(H,35,36)/t18?,21-,24-/m0/s1.
What are the key properties of (2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?
(2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 553.62 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143643316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).