(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

C32H38N4O7S — CID 59783247

IUPAC(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
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)C)C3)cc(-c3nc4c(s3)CCC4)nc2c1
InChIInChI=1S/C32H38N4O7S/c1-17(2)28(35-32(40)43-18-7-4-5-8-18)30(37)36-16-20(14-25(36)31(38)39)42-26-15-24(29-34-22-9-6-10-27(22)44-29)33-23-13-19(41-3)11-12-21(23)26/h11-13,15,17-18,20,25,28H,4-10,14,16H2,1-3H3,(H,35,40)(H,38,39)/t20-,25+,28+/m1/s1
InChIKeyPKDFVSYCWBABHJ-PRRYLYCMSA-N
MW622.74 g/mol
LogP4.98
Rot. Bonds9

About (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

(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 (PubChem CID 59783247) has the molecular formula C32H38N4O7S and a molecular weight of 622.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59783247
Molecular FormulaC32H38N4O7S
Molecular Weight622.74 g/mol
Exact Mass622.25
IUPAC Name(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
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)C)C3)cc(-c3nc4c(s3)CCC4)nc2c1
InChIInChI=1S/C32H38N4O7S/c1-17(2)28(35-32(40)43-18-7-4-5-8-18)30(37)36-16-20(14-25(36)31(38)39)42-26-15-24(29-34-22-9-6-10-27(22)44-29)33-23-13-19(41-3)11-12-21(23)26/h11-13,15,17-18,20,25,28H,4-10,14,16H2,1-3H3,(H,35,40)(H,38,39)/t20-,25+,28+/m1/s1
InChIKeyPKDFVSYCWBABHJ-PRRYLYCMSA-N
XLogP4.98
TPSA140.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595
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
(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
(2S,4R)-1-(2-hydroxyacetyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 59441297
CID 59907515
CID 59907515
[(2S)-1-[(2S,4R)-2-carboxy-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl-cyclopentylideneoxidanium
CID 58655251
(1S,4R,6S,7Z,14S)-18-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-7-methoxyquinolin-4-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70949426
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(methoxycarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89107931
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate
CID 143750324
[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-phenylphosphinic acid
CID 88955097
cyclopentyl N-[1-[2-[(1-dimethylphosphoryl-2-ethenylcyclopropyl)carbamoyl]-4-[7-methoxy-2-(4-methylphenyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59127684

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)C)C3)cc(-c3nc4c(s3)CCC4)nc2c1.
What is the InChIKey of (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?
The InChIKey is PKDFVSYCWBABHJ-PRRYLYCMSA-N. The full InChI is InChI=1S/C32H38N4O7S/c1-17(2)28(35-32(40)43-18-7-4-5-8-18)30(37)36-16-20(14-25(36)31(38)39)42-26-15-24(29-34-22-9-6-10-27(22)44-29)33-23-13-19(41-3)11-12-21(23)26/h11-13,15,17-18,20,25,28H,4-10,14,16H2,1-3H3,(H,35,40)(H,38,39)/t20-,25+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.74 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59783247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).