(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide)

C144H164Cl2FN19O21S3 — CID 160755742

About (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide)

(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide) (PubChem CID 160755742) has the molecular formula C144H164Cl2FN19O21S3 and a molecular weight of 2683.11 g/mol. Its IUPAC name is (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide).

Molecular Properties

• Compound Name: (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide)
• PubChem CID: 160755742
• Molecular Formula: C144H164Cl2FN19O21S3
• Molecular Weight: 2683.11 g/mol
• Exact Mass: 2680.09
• IUPAC Name: (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide)
• SMILES: COc1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)nc1.Cc1cccc(C)c1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(CN3CCCC3)c2)n1.Cc1cccc(C)c1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(CN3CCCC3)c2)n1.Cc1nc2ccccc2n1Cc1cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)cs1.N#Cc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)CC1
• InChI: InChI=1S/2C32H40N4O4S.C27H30ClFN4O4.C27H28ClN3O5.C26H26N4O4S/c2*1-21-8-5-9-22(2)26(21)17-25-20-41-28(34-25)18-33-31(39)29(37)30(38)32(40)36-15-7-12-27(36)24-11-6-10-23(16-24)19-35-13-3-4-14-35;28-20-4-1-3-18(13-20)23-5-2-10-33(23)27(37)25(35)24(34)26(36)31-16-17-8-11-32(12-9-17)22-7-6-21(29)14-19(22)15-30;1-36-23-10-3-2-8-21(23)18-11-12-20(29-15-18)16-30-26(34)24(32)25(33)27(35)31-13-5-9-22(31)17-6-4-7-19(28)14-17;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/h2*5-6,8-11,16,20,27,29-30,37-38H,3-4,7,12-15,17-19H2,1-2H3,(H,33,39);1,3-4,6-7,13-14,17,23-25,34-35H,2,5,8-12,16H2,(H,31,36);2-4,6-8,10-12,14-15,22,24-25,32-33H,5,9,13,16H2,1H3,(H,30,34);2-10,15,23-24,31-32H,11-14H2,1H3,(H,27,33)/t2*27-,29-,30-;23-,24-,25-;22-,24-,25-;23-,24-/m11111/s1
• InChIKey: RXKDHWYAABZOLG-DVPSMLITSA-N
• XLogP: 15.51
• TPSA: 548.58 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 42
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2683.11
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide)?

The IUPAC name of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide) (CID 160755742) is (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide).

What is the SMILES notation for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide)?

The canonical SMILES for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide) is COc1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)nc1.Cc1cccc(C)c1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(CN3CCCC3)c2)n1.Cc1cccc(C)c1Cc1csc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(CN3CCCC3)c2)n1.Cc1nc2ccccc2n1Cc1cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)cs1.N#Cc1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)CC1.

What is the InChIKey of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide)?

The InChIKey is RXKDHWYAABZOLG-DVPSMLITSA-N. The full InChI is InChI=1S/2C32H40N4O4S.C27H30ClFN4O4.C27H28ClN3O5.C26H26N4O4S/c2*1-21-8-5-9-22(2)26(21)17-25-20-41-28(34-25)18-33-31(39)29(37)30(38)32(40)36-15-7-12-27(36)24-11-6-10-23(16-24)19-35-13-3-4-14-35;28-20-4-1-3-18(13-20)23-5-2-10-33(23)27(37)25(35)24(34)26(36)31-16-17-8-11-32(12-9-17)22-7-6-21(29)14-19(22)15-30;1-36-23-10-3-2-8-21(23)18-11-12-20(29-15-18)16-30-26(34)24(32)25(33)27(35)31-13-5-9-22(31)17-6-4-7-19(28)14-17;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/h2*5-6,8-11,16,20,27,29-30,37-38H,3-4,7,12-15,17-19H2,1-2H3,(H,33,39);1,3-4,6-7,13-14,17,23-25,34-35H,2,5,8-12,16H2,(H,31,36);2-4,6-8,10-12,14-15,22,24-25,32-33H,5,9,13,16H2,1H3,(H,30,34);2-10,15,23-24,31-32H,11-14H2,1H3,(H,27,33)/t2*27-,29-,30-;23-,24-,25-;22-,24-,25-;23-,24-/m11111/s1.

What are the key properties of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide)?

(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide) has a molecular weight of 2683.11 g/mol, XLogP of 15.51, 42 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-(2-methoxyphenyl)-2-pyridinyl]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;bis((2R,3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2R)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-1-yl]butanamide) is sourced from PubChem (CID 160755742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).