(2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C140H180N22O25S3 — CID 160690098

IUPAC(2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(C)(C)C)C(=O)O.C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c2ccccc2C1=O)C(C)(C)C)C1CCCCC1)C(=O)O.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](CC4CCC4)C(=O)O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)C4CC4)C4CCCCC4)C4CCCCC4)C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIInChI=1S/C50H60N8O9S.C48H65N7O8S.C42H55N7O8S/c1-8-29-23-50(29,46(63)64)56-42(59)38-21-31(67-39-22-36(37-26-68-48(53-37)51-27(2)3)52-35-20-30(66-7)18-19-34(35)39)24-57(38)45(62)41(28-14-10-9-11-15-28)55-47(65)54-40(49(4,5)6)25-58-43(60)32-16-12-13-17-33(32)44(58)61;1-27(2)49-48-52-38(26-64-48)36-24-40(34-20-19-32(62-3)22-35(34)50-36)63-33-23-39(44(57)51-37(46(59)60)21-28-11-10-12-28)55(25-33)45(58)42(30-15-8-5-9-16-30)54-47(61)53-41(43(56)31-17-18-31)29-13-6-4-7-14-29;1-10-24-18-42(24,38(53)54)48-36(51)31-16-26(19-49(31)37(52)35(41(6,7)8)47-39(55)46-33(21(2)3)34(50)23-11-12-23)57-32-17-29(30-20-58-40(45-30)43-22(4)5)44-28-15-25(56-9)13-14-27(28)32/h8,12-13,16-20,22,26-29,31,38,40-41H,1,9-11,14-15,21,23-25H2,2-7H3,(H,51,53)(H,56,59)(H,63,64)(H2,54,55,65);19-20,22,24,26-31,33,37,39,41-42H,4-18,21,23,25H2,1-3H3,(H,49,52)(H,51,57)(H,59,60)(H2,53,54,61);10,13-15,17,20-24,26,31,33,35H,1,11-12,16,18-19H2,2-9H3,(H,43,45)(H,48,51)(H,53,54)(H2,46,47,55)/t29?,31-,38+,40-,41+,50-;33-,37+,39+,41+,42+;24?,26-,31+,33+,35-,42-/m111/s1
InChIKeyRPHHIEDTDKMTAF-DAXOWUKASA-N
MW2667.31 g/mol
LogP19.51
Rot. Bonds50

About (2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 160690098) has the molecular formula C140H180N22O25S3 and a molecular weight of 2667.31 g/mol. Its IUPAC name is (2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID160690098
Molecular FormulaC140H180N22O25S3
Molecular Weight2667.31 g/mol
Exact Mass2665.27
IUPAC Name(2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(C)(C)C)C(=O)O.C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c2ccccc2C1=O)C(C)(C)C)C1CCCCC1)C(=O)O.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](CC4CCC4)C(=O)O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)C4CC4)C4CCCCC4)C4CCCCC4)C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIInChI=1S/C50H60N8O9S.C48H65N7O8S.C42H55N7O8S/c1-8-29-23-50(29,46(63)64)56-42(59)38-21-31(67-39-22-36(37-26-68-48(53-37)51-27(2)3)52-35-20-30(66-7)18-19-34(35)39)24-57(38)45(62)41(28-14-10-9-11-15-28)55-47(65)54-40(49(4,5)6)25-58-43(60)32-16-12-13-17-33(32)44(58)61;1-27(2)49-48-52-38(26-64-48)36-24-40(34-20-19-32(62-3)22-35(34)50-36)63-33-23-39(44(57)51-37(46(59)60)21-28-11-10-12-28)55(25-33)45(58)42(30-15-8-5-9-16-30)54-47(61)53-41(43(56)31-17-18-31)29-13-6-4-7-14-29;1-10-24-18-42(24,38(53)54)48-36(51)31-16-26(19-49(31)37(52)35(41(6,7)8)47-39(55)46-33(21(2)3)34(50)23-11-12-23)57-32-17-29(30-20-58-40(45-30)43-22(4)5)44-28-15-25(56-9)13-14-27(28)32/h8,12-13,16-20,22,26-29,31,38,40-41H,1,9-11,14-15,21,23-25H2,2-7H3,(H,51,53)(H,56,59)(H,63,64)(H2,54,55,65);19-20,22,24,26-31,33,37,39,41-42H,4-18,21,23,25H2,1-3H3,(H,49,52)(H,51,57)(H,59,60)(H2,53,54,61);10,13-15,17,20-24,26,31,33,35H,1,11-12,16,18-19H2,2-9H3,(H,43,45)(H,48,51)(H,53,54)(H2,46,47,55)/t29?,31-,38+,40-,41+,50-;33-,37+,39+,41+,42+;24?,26-,31+,33+,35-,42-/m111/s1
InChIKeyRPHHIEDTDKMTAF-DAXOWUKASA-N
XLogP19.51
TPSA623.85 Ų
H-Bond Donors15
H-Bond Acceptors34
Rotatable Bonds50
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002667.31
LogP ≤ 519.51
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 89233847
(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-6-propan-2-yl-1,2,6-thiadiazinan-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 58769762
(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 157147451
(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3-methylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 58928184
1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 20815966
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 88858384
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
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[6,7-dimethoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 11251337
[(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
lithium;bis(cis-methyl (1R,2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate);hydroxide;hydrate
CID 159205823
trans-(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-cyclopentyl-2-[(2-cyclopropylacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 45138085
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopropanesulfonamide;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 161076516

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of (2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 160690098) is (2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(C)(C)C)C(=O)O.C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)c2ccccc2C1=O)C(C)(C)C)C1CCCCC1)C(=O)O.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](CC4CCC4)C(=O)O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)C4CC4)C4CCCCC4)C4CCCCC4)C3)cc(-c3csc(NC(C)C)n3)nc2c1.
What is the InChIKey of (2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is RPHHIEDTDKMTAF-DAXOWUKASA-N. The full InChI is InChI=1S/C50H60N8O9S.C48H65N7O8S.C42H55N7O8S/c1-8-29-23-50(29,46(63)64)56-42(59)38-21-31(67-39-22-36(37-26-68-48(53-37)51-27(2)3)52-35-20-30(66-7)18-19-34(35)39)24-57(38)45(62)41(28-14-10-9-11-15-28)55-47(65)54-40(49(4,5)6)25-58-43(60)32-16-12-13-17-33(32)44(58)61;1-27(2)49-48-52-38(26-64-48)36-24-40(34-20-19-32(62-3)22-35(34)50-36)63-33-23-39(44(57)51-37(46(59)60)21-28-11-10-12-28)55(25-33)45(58)42(30-15-8-5-9-16-30)54-47(61)53-41(43(56)31-17-18-31)29-13-6-4-7-14-29;1-10-24-18-42(24,38(53)54)48-36(51)31-16-26(19-49(31)37(52)35(41(6,7)8)47-39(55)46-33(21(2)3)34(50)23-11-12-23)57-32-17-29(30-20-58-40(45-30)43-22(4)5)44-28-15-25(56-9)13-14-27(28)32/h8,12-13,16-20,22,26-29,31,38,40-41H,1,9-11,14-15,21,23-25H2,2-7H3,(H,51,53)(H,56,59)(H,63,64)(H2,54,55,65);19-20,22,24,26-31,33,37,39,41-42H,4-18,21,23,25H2,1-3H3,(H,49,52)(H,51,57)(H,59,60)(H2,53,54,61);10,13-15,17,20-24,26,31,33,35H,1,11-12,16,18-19H2,2-9H3,(H,43,45)(H,48,51)(H,53,54)(H2,46,47,55)/t29?,31-,38+,40-,41+,50-;33-,37+,39+,41+,42+;24?,26-,31+,33+,35-,42-/m111/s1.
What are the key properties of (2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
(2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 2667.31 g/mol, XLogP of 19.51, 50 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclobutyl-2-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]propanoic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;(1R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 160690098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).