(2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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

C173H176N28O28S7 — CID 160536885

IUPAC(2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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.Cc1nc2ccccc2n1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)c1.Cc1nc2ccccc2n1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)c1.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
InChIInChI=1S/4C26H26N4O4S.C25H24N4O4S.C23H26N4O4S.C21H22N4O4S/c2*1-16-28-21-8-4-5-9-22(21)30(16)12-17-10-20(35-15-17)11-27-25(33)23(31)24(32)26(34)29-13-18-6-2-3-7-19(18)14-29;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;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;26-18(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/h3*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);3-8,13,20-21,28-29H,9-12H2,1-2H3,(H,24,30);1-8,13,18-19,26-27H,9-12H2,(H,22,28)/t4*23-,24-;22-,23-;20-,21-;18-,19-/m1111111/s1
InChIKeyQWGRPLBKNUZCMR-AHFLUBAGSA-N
MW3319.95 g/mol
LogP13.73
Rot. Bonds49

About (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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 160536885) has the molecular formula C173H176N28O28S7 and a molecular weight of 3319.95 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;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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 CID160536885
Molecular FormulaC173H176N28O28S7
Molecular Weight3319.95 g/mol
Exact Mass3317.13
IUPAC Name(2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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.Cc1nc2ccccc2n1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)c1.Cc1nc2ccccc2n1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)c1.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
InChIInChI=1S/4C26H26N4O4S.C25H24N4O4S.C23H26N4O4S.C21H22N4O4S/c2*1-16-28-21-8-4-5-9-22(21)30(16)12-17-10-20(35-15-17)11-27-25(33)23(31)24(32)26(34)29-13-18-6-2-3-7-19(18)14-29;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;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;26-18(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/h3*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);3-8,13,20-21,28-29H,9-12H2,1-2H3,(H,24,30);1-8,13,18-19,26-27H,9-12H2,(H,22,28)/t4*23-,24-;22-,23-;20-,21-;18-,19-/m1111111/s1
InChIKeyQWGRPLBKNUZCMR-AHFLUBAGSA-N
XLogP13.73
TPSA753.83 Ų
H-Bond Donors21
H-Bond Acceptors49
Rotatable Bonds49
Heavy Atoms236
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003319.95
LogP ≤ 513.73
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1049

Analyze (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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

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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;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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 160536885) is (2R,3R)-N-[[4-(benzimidazol-1-ylmethyl)thiophen-2-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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.Cc1nc2ccccc2n1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)c1.Cc1nc2ccccc2n1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)c1.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.
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;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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 QWGRPLBKNUZCMR-AHFLUBAGSA-N. The full InChI is InChI=1S/4C26H26N4O4S.C25H24N4O4S.C23H26N4O4S.C21H22N4O4S/c2*1-16-28-21-8-4-5-9-22(21)30(16)12-17-10-20(35-15-17)11-27-25(33)23(31)24(32)26(34)29-13-18-6-2-3-7-19(18)14-29;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;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;26-18(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/h3*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);3-8,13,20-21,28-29H,9-12H2,1-2H3,(H,24,30);1-8,13,18-19,26-27H,9-12H2,(H,22,28)/t4*23-,24-;22-,23-;20-,21-;18-,19-/m1111111/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;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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 3319.95 g/mol, XLogP of 13.73, 49 rotatable bonds, 21 hydrogen bond donors, and 49 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;bis((2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(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-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 160536885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).