(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide

C31H42N6O5S — CID 89323762

IUPAC(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](N)C(C)(C)C)C3)cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc2c1C
InChIInChI=1S/C31H42N6O5S/c1-16-22(41-8)10-9-18-23(42-17-11-21(27(33)39)37(14-17)28(40)26(32)31(5,6)7)12-19(34-25(16)18)20-15-43-29(35-20)36-24(38)13-30(2,3)4/h9-10,12,15,17,21,26H,11,13-14,32H2,1-8H3,(H2,33,39)(H,35,36,38)/t17-,21+,26-/m1/s1
InChIKeyJFMRGWFRFVRACK-FQHLQPMKSA-N
MW610.78 g/mol
LogP4.26
Rot. Bonds8

About (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 89323762) has the molecular formula C31H42N6O5S and a molecular weight of 610.78 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide
PubChem CID89323762
Molecular FormulaC31H42N6O5S
Molecular Weight610.78 g/mol
Exact Mass610.29
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](N)C(C)(C)C)C3)cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc2c1C
InChIInChI=1S/C31H42N6O5S/c1-16-22(41-8)10-9-18-23(42-17-11-21(27(33)39)37(14-17)28(40)26(32)31(5,6)7)12-19(34-25(16)18)20-15-43-29(35-20)36-24(38)13-30(2,3)4/h9-10,12,15,17,21,26H,11,13-14,32H2,1-8H3,(H2,33,39)(H,35,36,38)/t17-,21+,26-/m1/s1
InChIKeyJFMRGWFRFVRACK-FQHLQPMKSA-N
XLogP4.26
TPSA162.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.78
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

methyl (1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 163916999
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 11388789
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2H-tetrazol-5-yl)anilino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 67121976
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 70863226
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(4,4-dimethyl-2-oxopentyl)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 123194661
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 58680687
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylate
CID 66650411
trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[(2-cyclopropylacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 45137932
cyclopentyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-[2-[(2-cyclopentylacetyl)amino]-1,3-thiazol-4-yl]-8,9-dihydrofuro[2,3-h]quinolin-4-yl]oxy]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate
CID 89323698
trans-(1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 52940590
methyl (2R,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
CID 123708985
trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 146594568

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 89323762) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide is COc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](N)C(C)(C)C)C3)cc(-c3csc(NC(=O)CC(C)(C)C)n3)nc2c1C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide?
The InChIKey is JFMRGWFRFVRACK-FQHLQPMKSA-N. The full InChI is InChI=1S/C31H42N6O5S/c1-16-22(41-8)10-9-18-23(42-17-11-21(27(33)39)37(14-17)28(40)26(32)31(5,6)7)12-19(34-25(16)18)20-15-43-29(35-20)36-24(38)13-30(2,3)4/h9-10,12,15,17,21,26H,11,13-14,32H2,1-8H3,(H2,33,39)(H,35,36,38)/t17-,21+,26-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 610.78 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]-7-methoxy-8-methylquinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 89323762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).