(2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide

C196H213N27O34S8 — CID 158131964

IUPAC(2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
SMILESCc1cc(C)n(Cc2csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3Cc4ccccc4C3)c2)n1.Cc1nc2ccccc2n1Cc1cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)cs1.Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)s1.O=C(NCc1cc(C(O)c2ccccc2N2CCOCC2)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1cc(Cn2cccn2)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1cc(Cn2cnc3ccccc32)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(CC2CCCC2)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(CC2CCCCC2)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C28H31N3O6S.2C26H26N4O4S.C25H24N4O4S.C24H30N2O4S.C23H26N4O4S.C23H28N2O4S.C21H22N4O4S/c32-24(22-7-3-4-8-23(22)30-9-11-37-12-10-30)20-13-21(38-17-20)14-29-27(35)25(33)26(34)28(36)31-15-18-5-1-2-6-19(18)16-31;1-16-28-21-8-4-5-9-22(21)30(16)14-20-10-17(15-35-20)11-27-25(33)23(31)24(32)26(34)29-12-18-6-2-3-7-19(18)13-29;1-16-28-21-8-4-5-9-22(21)30(16)15-20-11-10-19(35-20)12-27-25(33)23(31)24(32)26(34)29-13-17-6-2-3-7-18(17)14-29;30-22(23(31)25(33)28-12-17-5-1-2-6-18(17)13-28)24(32)26-10-19-9-16(14-34-19)11-29-15-27-20-7-3-4-8-21(20)29;27-21(22(28)24(30)26-14-17-8-4-5-9-18(17)15-26)23(29)25-13-20-11-10-19(31-20)12-16-6-2-1-3-7-16;1-14-7-15(2)27(25-14)10-16-8-19(32-13-16)9-24-22(30)20(28)21(29)23(31)26-11-17-5-3-4-6-18(17)12-26;26-20(21(27)23(29)25-13-16-7-3-4-8-17(16)14-25)22(28)24-12-19-10-9-18(30-19)11-15-5-1-2-6-15;26-18(19(27)21(29)24-11-15-4-1-2-5-16(15)12-24)20(28)22-9-17-8-14(13-30-17)10-25-7-3-6-23-25/h1-8,13,17,24-26,32-34H,9-12,14-16H2,(H,29,35);2-10,15,23-24,31-32H,11-14H2,1H3,(H,27,33);2-11,23-24,31-32H,12-15H2,1H3,(H,27,33);1-9,14-15,22-23,30-31H,10-13H2,(H,26,32);4-5,8-11,16,21-22,27-28H,1-3,6-7,12-15H2,(H,25,29);3-8,13,20-21,28-29H,9-12H2,1-2H3,(H,24,30);3-4,7-10,15,20-21,26-27H,1-2,5-6,11-14H2,(H,24,28);1-8,13,18-19,26-27H,9-12H2,(H,22,28)/t24?,25-,26-;2*23-,24-;22-,23-;21-,22-;2*20-,21-;18-,19-/m11111111/s1
InChIKeyFSWRRWWLUWDAJF-APTYLGTDSA-N
MW3747.55 g/mol
LogP15.72
Rot. Bonds57

About (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 158131964) has the molecular formula C196H213N27O34S8 and a molecular weight of 3747.55 g/mol. Its IUPAC name is (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID158131964
Molecular FormulaC196H213N27O34S8
Molecular Weight3747.55 g/mol
Exact Mass3744.35
IUPAC Name(2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide
SMILESCc1cc(C)n(Cc2csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3Cc4ccccc4C3)c2)n1.Cc1nc2ccccc2n1Cc1cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)cs1.Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)s1.O=C(NCc1cc(C(O)c2ccccc2N2CCOCC2)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1cc(Cn2cccn2)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1cc(Cn2cnc3ccccc32)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(CC2CCCC2)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(CC2CCCCC2)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C28H31N3O6S.2C26H26N4O4S.C25H24N4O4S.C24H30N2O4S.C23H26N4O4S.C23H28N2O4S.C21H22N4O4S/c32-24(22-7-3-4-8-23(22)30-9-11-37-12-10-30)20-13-21(38-17-20)14-29-27(35)25(33)26(34)28(36)31-15-18-5-1-2-6-19(18)16-31;1-16-28-21-8-4-5-9-22(21)30(16)14-20-10-17(15-35-20)11-27-25(33)23(31)24(32)26(34)29-12-18-6-2-3-7-19(18)13-29;1-16-28-21-8-4-5-9-22(21)30(16)15-20-11-10-19(35-20)12-27-25(33)23(31)24(32)26(34)29-13-17-6-2-3-7-18(17)14-29;30-22(23(31)25(33)28-12-17-5-1-2-6-18(17)13-28)24(32)26-10-19-9-16(14-34-19)11-29-15-27-20-7-3-4-8-21(20)29;27-21(22(28)24(30)26-14-17-8-4-5-9-18(17)15-26)23(29)25-13-20-11-10-19(31-20)12-16-6-2-1-3-7-16;1-14-7-15(2)27(25-14)10-16-8-19(32-13-16)9-24-22(30)20(28)21(29)23(31)26-11-17-5-3-4-6-18(17)12-26;26-20(21(27)23(29)25-13-16-7-3-4-8-17(16)14-25)22(28)24-12-19-10-9-18(30-19)11-15-5-1-2-6-15;26-18(19(27)21(29)24-11-15-4-1-2-5-16(15)12-24)20(28)22-9-17-8-14(13-30-17)10-25-7-3-6-23-25/h1-8,13,17,24-26,32-34H,9-12,14-16H2,(H,29,35);2-10,15,23-24,31-32H,11-14H2,1H3,(H,27,33);2-11,23-24,31-32H,12-15H2,1H3,(H,27,33);1-9,14-15,22-23,30-31H,10-13H2,(H,26,32);4-5,8-11,16,21-22,27-28H,1-3,6-7,12-15H2,(H,25,29);3-8,13,20-21,28-29H,9-12H2,1-2H3,(H,24,30);3-4,7-10,15,20-21,26-27H,1-2,5-6,11-14H2,(H,24,28);1-8,13,18-19,26-27H,9-12H2,(H,22,28)/t24?,25-,26-;2*23-,24-;22-,23-;21-,22-;2*20-,21-;18-,19-/m11111111/s1
InChIKeyFSWRRWWLUWDAJF-APTYLGTDSA-N
XLogP15.72
TPSA840.76 Ų
H-Bond Donors25
H-Bond Acceptors53
Rotatable Bonds57
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003747.55
LogP ≤ 515.72
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1053

Analyze (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide (CID 158131964) is (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide is Cc1cc(C)n(Cc2csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3Cc4ccccc4C3)c2)n1.Cc1nc2ccccc2n1Cc1cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)cs1.Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)s1.O=C(NCc1cc(C(O)c2ccccc2N2CCOCC2)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1cc(Cn2cccn2)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1cc(Cn2cnc3ccccc32)cs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(CC2CCCC2)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.O=C(NCc1ccc(CC2CCCCC2)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is FSWRRWWLUWDAJF-APTYLGTDSA-N. The full InChI is InChI=1S/C28H31N3O6S.2C26H26N4O4S.C25H24N4O4S.C24H30N2O4S.C23H26N4O4S.C23H28N2O4S.C21H22N4O4S/c32-24(22-7-3-4-8-23(22)30-9-11-37-12-10-30)20-13-21(38-17-20)14-29-27(35)25(33)26(34)28(36)31-15-18-5-1-2-6-19(18)16-31;1-16-28-21-8-4-5-9-22(21)30(16)14-20-10-17(15-35-20)11-27-25(33)23(31)24(32)26(34)29-12-18-6-2-3-7-19(18)13-29;1-16-28-21-8-4-5-9-22(21)30(16)15-20-11-10-19(35-20)12-27-25(33)23(31)24(32)26(34)29-13-17-6-2-3-7-18(17)14-29;30-22(23(31)25(33)28-12-17-5-1-2-6-18(17)13-28)24(32)26-10-19-9-16(14-34-19)11-29-15-27-20-7-3-4-8-21(20)29;27-21(22(28)24(30)26-14-17-8-4-5-9-18(17)15-26)23(29)25-13-20-11-10-19(31-20)12-16-6-2-1-3-7-16;1-14-7-15(2)27(25-14)10-16-8-19(32-13-16)9-24-22(30)20(28)21(29)23(31)26-11-17-5-3-4-6-18(17)12-26;26-20(21(27)23(29)25-13-16-7-3-4-8-17(16)14-25)22(28)24-12-19-10-9-18(30-19)11-15-5-1-2-6-15;26-18(19(27)21(29)24-11-15-4-1-2-5-16(15)12-24)20(28)22-9-17-8-14(13-30-17)10-25-7-3-6-23-25/h1-8,13,17,24-26,32-34H,9-12,14-16H2,(H,29,35);2-10,15,23-24,31-32H,11-14H2,1H3,(H,27,33);2-11,23-24,31-32H,12-15H2,1H3,(H,27,33);1-9,14-15,22-23,30-31H,10-13H2,(H,26,32);4-5,8-11,16,21-22,27-28H,1-3,6-7,12-15H2,(H,25,29);3-8,13,20-21,28-29H,9-12H2,1-2H3,(H,24,30);3-4,7-10,15,20-21,26-27H,1-2,5-6,11-14H2,(H,24,28);1-8,13,18-19,26-27H,9-12H2,(H,22,28)/t24?,25-,26-;2*23-,24-;22-,23-;21-,22-;2*20-,21-;18-,19-/m11111111/s1.
What are the key properties of (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 3747.55 g/mol, XLogP of 15.72, 57 rotatable bonds, 25 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclohexylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[5-(cyclopentylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[hydroxy-(2-morpholin-4-ylphenyl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-3-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[4-(pyrazol-1-ylmethyl)thiophen-2-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 158131964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).