(2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C155H183BrClN37O29S6 — CID 160668914

IUPAC(2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCC#CCOc1cc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CC=CC2c2cccc(Cl)c2)ccc1-n1cccn1.CC(C)Nc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(S(C)(=O)=O)s1.CCNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(S(C)(=O)=O)s1.CCNc1nc([C@H]2c3cnc(N)nc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(C2CC2)s1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1nn(C)cc1Br)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C29H29ClN4O5.C26H29N9O4S.C26H34N6O6S2.C26H32N6O4S.C25H32N6O6S2.C23H27BrN6O4/c1-3-4-16-39-25-18-20(11-12-24(25)34-15-7-13-31-34)19(2)32-28(37)26(35)27(36)29(38)33-14-6-10-23(33)21-8-5-9-22(30)17-21;1-3-28-26-33-19(13-40-26)20-17-11-29-25(27)32-18(17)12-34(20)24(39)22(37)21(36)23(38)31-14(2)15-5-7-16(8-6-15)35-10-4-9-30-35;1-15(2)28-26-30-20(25(39-26)40(4,37)38)19-7-5-13-31(19)24(36)22(34)21(33)23(35)29-16(3)17-8-10-18(11-9-17)32-14-6-12-27-32;1-15(16-8-10-18(11-9-16)32-14-4-12-28-32)29-24(35)21(33)22(34)25(36)31-13-3-5-19(31)20-23(17-6-7-17)37-26(27-2)30-20;1-4-26-25-29-19(24(38-25)39(3,36)37)18-7-5-13-30(18)23(35)21(33)20(32)22(34)28-15(2)16-8-10-17(11-9-16)31-14-6-12-27-31;1-14(15-6-8-16(9-7-15)30-12-4-10-25-30)26-22(33)20(31)21(32)23(34)29-11-3-5-18(29)19-17(24)13-28(2)27-19/h5-13,15,17-19,23,26-27,35-36H,14,16H2,1-2H3,(H,32,37);4-11,13-14,20-22,36-37H,3,12H2,1-2H3,(H,28,33)(H,31,38)(H2,27,29,32);6,8-12,14-16,19,21-22,33-34H,5,7,13H2,1-4H3,(H,28,30)(H,29,35);4,8-12,14-15,17,19,21-22,33-34H,3,5-7,13H2,1-2H3,(H,27,30)(H,29,35);6,8-12,14-15,18,20-21,32-33H,4-5,7,13H2,1-3H3,(H,26,29)(H,28,34);4,6-10,12-14,18,20-21,31-32H,3,5,11H2,1-2H3,(H,26,33)/t19-,23?,26-,27-;14-,20-,21-,22-;16-,19-,21-,22-;15-,19-,21-,22-;15-,18-,20-,21-;14-,18-,20-,21-/m111111/s1
InChIKeyRMRBNLJHBBMTKU-YPUYNGSISA-N
MW3336.16 g/mol
LogP11.51
Rot. Bonds54

About (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 160668914) has the molecular formula C155H183BrClN37O29S6 and a molecular weight of 3336.16 g/mol. Its IUPAC name is (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID160668914
Molecular FormulaC155H183BrClN37O29S6
Molecular Weight3336.16 g/mol
Exact Mass3332.12
IUPAC Name(2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCC#CCOc1cc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CC=CC2c2cccc(Cl)c2)ccc1-n1cccn1.CC(C)Nc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(S(C)(=O)=O)s1.CCNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(S(C)(=O)=O)s1.CCNc1nc([C@H]2c3cnc(N)nc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(C2CC2)s1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1nn(C)cc1Br)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C29H29ClN4O5.C26H29N9O4S.C26H34N6O6S2.C26H32N6O4S.C25H32N6O6S2.C23H27BrN6O4/c1-3-4-16-39-25-18-20(11-12-24(25)34-15-7-13-31-34)19(2)32-28(37)26(35)27(36)29(38)33-14-6-10-23(33)21-8-5-9-22(30)17-21;1-3-28-26-33-19(13-40-26)20-17-11-29-25(27)32-18(17)12-34(20)24(39)22(37)21(36)23(38)31-14(2)15-5-7-16(8-6-15)35-10-4-9-30-35;1-15(2)28-26-30-20(25(39-26)40(4,37)38)19-7-5-13-31(19)24(36)22(34)21(33)23(35)29-16(3)17-8-10-18(11-9-17)32-14-6-12-27-32;1-15(16-8-10-18(11-9-16)32-14-4-12-28-32)29-24(35)21(33)22(34)25(36)31-13-3-5-19(31)20-23(17-6-7-17)37-26(27-2)30-20;1-4-26-25-29-19(24(38-25)39(3,36)37)18-7-5-13-30(18)23(35)21(33)20(32)22(34)28-15(2)16-8-10-17(11-9-16)31-14-6-12-27-31;1-14(15-6-8-16(9-7-15)30-12-4-10-25-30)26-22(33)20(31)21(32)23(34)29-11-3-5-18(29)19-17(24)13-28(2)27-19/h5-13,15,17-19,23,26-27,35-36H,14,16H2,1-2H3,(H,32,37);4-11,13-14,20-22,36-37H,3,12H2,1-2H3,(H,28,33)(H,31,38)(H2,27,29,32);6,8-12,14-16,19,21-22,33-34H,5,7,13H2,1-4H3,(H,28,30)(H,29,35);4,8-12,14-15,17,19,21-22,33-34H,3,5-7,13H2,1-2H3,(H,27,30)(H,29,35);6,8-12,14-15,18,20-21,32-33H,4-5,7,13H2,1-3H3,(H,26,29)(H,28,34);4,6-10,12-14,18,20-21,31-32H,3,5,11H2,1-2H3,(H,26,33)/t19-,23?,26-,27-;14-,20-,21-,22-;16-,19-,21-,22-;15-,19-,21-,22-;15-,18-,20-,21-;14-,18-,20-,21-/m111111/s1
InChIKeyRMRBNLJHBBMTKU-YPUYNGSISA-N
XLogP11.51
TPSA892.95 Ų
H-Bond Donors23
H-Bond Acceptors58
Rotatable Bonds54
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003336.16
LogP ≤ 511.51
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1058

Analyze (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 160668914) is (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CC#CCOc1cc([C@@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CC=CC2c2cccc(Cl)c2)ccc1-n1cccn1.CC(C)Nc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(S(C)(=O)=O)s1.CCNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(S(C)(=O)=O)s1.CCNc1nc([C@H]2c3cnc(N)nc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(C2CC2)s1.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1nn(C)cc1Br)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is RMRBNLJHBBMTKU-YPUYNGSISA-N. The full InChI is InChI=1S/C29H29ClN4O5.C26H29N9O4S.C26H34N6O6S2.C26H32N6O4S.C25H32N6O6S2.C23H27BrN6O4/c1-3-4-16-39-25-18-20(11-12-24(25)34-15-7-13-31-34)19(2)32-28(37)26(35)27(36)29(38)33-14-6-10-23(33)21-8-5-9-22(30)17-21;1-3-28-26-33-19(13-40-26)20-17-11-29-25(27)32-18(17)12-34(20)24(39)22(37)21(36)23(38)31-14(2)15-5-7-16(8-6-15)35-10-4-9-30-35;1-15(2)28-26-30-20(25(39-26)40(4,37)38)19-7-5-13-31(19)24(36)22(34)21(33)23(35)29-16(3)17-8-10-18(11-9-17)32-14-6-12-27-32;1-15(16-8-10-18(11-9-16)32-14-4-12-28-32)29-24(35)21(33)22(34)25(36)31-13-3-5-19(31)20-23(17-6-7-17)37-26(27-2)30-20;1-4-26-25-29-19(24(38-25)39(3,36)37)18-7-5-13-30(18)23(35)21(33)20(32)22(34)28-15(2)16-8-10-17(11-9-16)31-14-6-12-27-31;1-14(15-6-8-16(9-7-15)30-12-4-10-25-30)26-22(33)20(31)21(32)23(34)29-11-3-5-18(29)19-17(24)13-28(2)27-19/h5-13,15,17-19,23,26-27,35-36H,14,16H2,1-2H3,(H,32,37);4-11,13-14,20-22,36-37H,3,12H2,1-2H3,(H,28,33)(H,31,38)(H2,27,29,32);6,8-12,14-16,19,21-22,33-34H,5,7,13H2,1-4H3,(H,28,30)(H,29,35);4,8-12,14-15,17,19,21-22,33-34H,3,5-7,13H2,1-2H3,(H,27,30)(H,29,35);6,8-12,14-15,18,20-21,32-33H,4-5,7,13H2,1-3H3,(H,26,29)(H,28,34);4,6-10,12-14,18,20-21,31-32H,3,5,11H2,1-2H3,(H,26,33)/t19-,23?,26-,27-;14-,20-,21-,22-;16-,19-,21-,22-;15-,19-,21-,22-;15-,18-,20-,21-;14-,18-,20-,21-/m111111/s1.
What are the key properties of (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 3336.16 g/mol, XLogP of 11.51, 54 rotatable bonds, 23 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(5R)-2-amino-5-[2-(ethylamino)-1,3-thiazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-(4-bromo-1-methylpyrazol-3-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-N-[(1R)-1-(3-but-2-ynoxy-4-pyrazol-1-ylphenyl)ethyl]-4-[2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-[5-cyclopropyl-2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[5-methylsulfonyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-4-[(2R)-2-[2-(ethylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 160668914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).