(2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide

C182H201N17O31 — CID 160809897

IUPAC(2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide
SMILESCC(NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(O)cc1.CCCCc1ccc([C@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCc3ccccc3C2)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2cccc(N3CCCC3)c2)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2ccccc2)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2cccnc2)cc1.Cc1noc(C)c1-c1ccc([C@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCc3ccccc3C2)cc1.O=C(NCc1ccc(Oc2ccccc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C31H35N3O4.C27H28N2O4.C26H29N3O5.C26H27N3O4.C26H26N2O5.C25H32N2O4.C21H24N2O5/c1-21(22-11-13-24(14-12-22)25-9-6-10-27(19-25)33-16-4-5-17-33)32-30(37)28(35)29(36)31(38)34-18-15-23-7-2-3-8-26(23)20-34;1-18(19-11-13-22(14-12-19)20-7-3-2-4-8-20)28-26(32)24(30)25(31)27(33)29-16-15-21-9-5-6-10-23(21)17-29;1-15(18-8-10-20(11-9-18)22-16(2)28-34-17(22)3)27-25(32)23(30)24(31)26(33)29-13-12-19-6-4-5-7-21(19)14-29;1-17(18-8-10-20(11-9-18)21-7-4-13-27-15-21)28-25(32)23(30)24(31)26(33)29-14-12-19-5-2-3-6-22(19)16-29;29-23(24(30)26(32)28-15-14-19-6-4-5-7-20(19)17-28)25(31)27-16-18-10-12-22(13-11-18)33-21-8-2-1-3-9-21;1-3-4-7-18-10-12-19(13-11-18)17(2)26-24(30)22(28)23(29)25(31)27-15-14-20-8-5-6-9-21(20)16-27;1-13(14-6-8-17(24)9-7-14)22-20(27)18(25)19(26)21(28)23-11-10-15-4-2-3-5-16(15)12-23/h2-3,6-14,19,21,28-29,35-36H,4-5,15-18,20H2,1H3,(H,32,37);2-14,18,24-25,30-31H,15-17H2,1H3,(H,28,32);4-11,15,23-24,30-31H,12-14H2,1-3H3,(H,27,32);2-11,13,15,17,23-24,30-31H,12,14,16H2,1H3,(H,28,32);1-13,23-24,29-30H,14-17H2,(H,27,31);5-6,8-13,17,22-23,28-29H,3-4,7,14-16H2,1-2H3,(H,26,30);2-9,13,18-19,24-26H,10-12H2,1H3,(H,22,27)/t21-,28+,29+;18-,24+,25+;15-,23+,24+;17-,23+,24+;23-,24-;17-,22+,23+;13?,18-,19-/m0000101/s1
InChIKeySEEIUCOFGGGUPZ-ZJROTKTASA-N
MW3122.70 g/mol
LogP16.74
Rot. Bonds45

About (2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 160809897) has the molecular formula C182H201N17O31 and a molecular weight of 3122.70 g/mol. Its IUPAC name is (2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID160809897
Molecular FormulaC182H201N17O31
Molecular Weight3122.70 g/mol
Exact Mass3120.47
IUPAC Name(2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide
SMILESCC(NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(O)cc1.CCCCc1ccc([C@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCc3ccccc3C2)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2cccc(N3CCCC3)c2)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2ccccc2)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2cccnc2)cc1.Cc1noc(C)c1-c1ccc([C@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCc3ccccc3C2)cc1.O=C(NCc1ccc(Oc2ccccc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C31H35N3O4.C27H28N2O4.C26H29N3O5.C26H27N3O4.C26H26N2O5.C25H32N2O4.C21H24N2O5/c1-21(22-11-13-24(14-12-22)25-9-6-10-27(19-25)33-16-4-5-17-33)32-30(37)28(35)29(36)31(38)34-18-15-23-7-2-3-8-26(23)20-34;1-18(19-11-13-22(14-12-19)20-7-3-2-4-8-20)28-26(32)24(30)25(31)27(33)29-16-15-21-9-5-6-10-23(21)17-29;1-15(18-8-10-20(11-9-18)22-16(2)28-34-17(22)3)27-25(32)23(30)24(31)26(33)29-13-12-19-6-4-5-7-21(19)14-29;1-17(18-8-10-20(11-9-18)21-7-4-13-27-15-21)28-25(32)23(30)24(31)26(33)29-14-12-19-5-2-3-6-22(19)16-29;29-23(24(30)26(32)28-15-14-19-6-4-5-7-20(19)17-28)25(31)27-16-18-10-12-22(13-11-18)33-21-8-2-1-3-9-21;1-3-4-7-18-10-12-19(13-11-18)17(2)26-24(30)22(28)23(29)25(31)27-15-14-20-8-5-6-9-21(20)16-27;1-13(14-6-8-17(24)9-7-14)22-20(27)18(25)19(26)21(28)23-11-10-15-4-2-3-5-16(15)12-23/h2-3,6-14,19,21,28-29,35-36H,4-5,15-18,20H2,1H3,(H,32,37);2-14,18,24-25,30-31H,15-17H2,1H3,(H,28,32);4-11,15,23-24,30-31H,12-14H2,1-3H3,(H,27,32);2-11,13,15,17,23-24,30-31H,12,14,16H2,1H3,(H,28,32);1-13,23-24,29-30H,14-17H2,(H,27,31);5-6,8-13,17,22-23,28-29H,3-4,7,14-16H2,1-2H3,(H,26,30);2-9,13,18-19,24-26H,10-12H2,1H3,(H,22,27)/t21-,28+,29+;18-,24+,25+;15-,23+,24+;17-,23+,24+;23-,24-;17-,22+,23+;13?,18-,19-/m0000101/s1
InChIKeySEEIUCOFGGGUPZ-ZJROTKTASA-N
XLogP16.74
TPSA700.71 Ų
H-Bond Donors22
H-Bond Acceptors34
Rotatable Bonds45
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003122.70
LogP ≤ 516.74
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1034

Analyze (2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide (CID 160809897) is (2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide is CC(NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(O)cc1.CCCCc1ccc([C@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCc3ccccc3C2)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2cccc(N3CCCC3)c2)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2ccccc2)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2cccnc2)cc1.Cc1noc(C)c1-c1ccc([C@H](C)NC(=O)[C@H](O)[C@@H](O)C(=O)N2CCc3ccccc3C2)cc1.O=C(NCc1ccc(Oc2ccccc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is SEEIUCOFGGGUPZ-ZJROTKTASA-N. The full InChI is InChI=1S/C31H35N3O4.C27H28N2O4.C26H29N3O5.C26H27N3O4.C26H26N2O5.C25H32N2O4.C21H24N2O5/c1-21(22-11-13-24(14-12-22)25-9-6-10-27(19-25)33-16-4-5-17-33)32-30(37)28(35)29(36)31(38)34-18-15-23-7-2-3-8-26(23)20-34;1-18(19-11-13-22(14-12-19)20-7-3-2-4-8-20)28-26(32)24(30)25(31)27(33)29-16-15-21-9-5-6-10-23(21)17-29;1-15(18-8-10-20(11-9-18)22-16(2)28-34-17(22)3)27-25(32)23(30)24(31)26(33)29-13-12-19-6-4-5-7-21(19)14-29;1-17(18-8-10-20(11-9-18)21-7-4-13-27-15-21)28-25(32)23(30)24(31)26(33)29-14-12-19-5-2-3-6-22(19)16-29;29-23(24(30)26(32)28-15-14-19-6-4-5-7-20(19)17-28)25(31)27-16-18-10-12-22(13-11-18)33-21-8-2-1-3-9-21;1-3-4-7-18-10-12-19(13-11-18)17(2)26-24(30)22(28)23(29)25(31)27-15-14-20-8-5-6-9-21(20)16-27;1-13(14-6-8-17(24)9-7-14)22-20(27)18(25)19(26)21(28)23-11-10-15-4-2-3-5-16(15)12-23/h2-3,6-14,19,21,28-29,35-36H,4-5,15-18,20H2,1H3,(H,32,37);2-14,18,24-25,30-31H,15-17H2,1H3,(H,28,32);4-11,15,23-24,30-31H,12-14H2,1-3H3,(H,27,32);2-11,13,15,17,23-24,30-31H,12,14,16H2,1H3,(H,28,32);1-13,23-24,29-30H,14-17H2,(H,27,31);5-6,8-13,17,22-23,28-29H,3-4,7,14-16H2,1-2H3,(H,26,30);2-9,13,18-19,24-26H,10-12H2,1H3,(H,22,27)/t21-,28+,29+;18-,24+,25+;15-,23+,24+;17-,23+,24+;23-,24-;17-,22+,23+;13?,18-,19-/m0000101/s1.
What are the key properties of (2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 3122.70 g/mol, XLogP of 16.74, 45 rotatable bonds, 22 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(1S)-1-(4-butylphenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-(4-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(4-phenoxyphenyl)methyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-phenylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxo-N-[(1S)-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]ethyl]butanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 160809897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).