3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one

C₁₂₃H₁₃₃N₁₃O₂₀ — CID 159610658

About 3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one

3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one (PubChem CID 159610658) has the molecular formula C₁₂₃H₁₃₃N₁₃O₂₀ and a molecular weight of 2113.49 g/mol. Its IUPAC name is 3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one
• PubChem CID: 159610658
• Molecular Formula: C₁₂₃H₁₃₃N₁₃O₂₀
• Molecular Weight: 2113.49 g/mol
• Exact Mass: 2111.98
• IUPAC Name: 3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one
• SMILES: Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3c(C)c[nH]c3C)cc2)on1.Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3ccc[nH]3)cc2)on1.Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3ccccc3)cc2)on1.Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3ccccc3)cc2)on1.Cc1ccc(-c2ccc(CCC(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3cc(C)no3)cc2)cn1
• InChI: InChI=1S/C25H29N3O4.C25H27N3O4.2C25H26N2O4.C23H25N3O4/c1-15-13-26-17(3)25(15)19-7-4-18(5-8-19)6-9-23(30)22-11-20(29)14-28(22)24(31)12-21-10-16(2)27-32-21;1-16-3-7-20(14-26-16)19-8-4-18(5-9-19)6-10-24(30)23-12-21(29)15-28(23)25(31)13-22-11-17(2)27-32-22;2*1-17-13-22(31-26-17)15-25(30)27-16-21(28)14-23(27)24(29)12-9-18-7-10-20(11-8-18)19-5-3-2-4-6-19;1-15-11-19(30-25-15)13-23(29)26-14-18(27)12-21(26)22(28)9-6-16-4-7-17(8-5-16)20-3-2-10-24-20/h4-5,7-8,10,13,20,22,26,29H,6,9,11-12,14H2,1-3H3;3-5,7-9,11,14,21,23,29H,6,10,12-13,15H2,1-2H3;2*2-8,10-11,13,21,23,28H,9,12,14-16H2,1H3;2-5,7-8,10-11,18,21,24,27H,6,9,12-14H2,1H3/t20-,22+;3*21-,23+;18-,21+/m11111/s1
• InChIKey: MMQOJCQVSLQNNH-FSVQOVTQSA-N
• XLogP: 15.76
• TPSA: 462.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2113.49
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one?

The IUPAC name of 3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one (CID 159610658) is 3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one.

What is the SMILES notation for 3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one?

The canonical SMILES for 3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one is Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3c(C)c[nH]c3C)cc2)on1.Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3ccc[nH]3)cc2)on1.Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3ccccc3)cc2)on1.Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3ccccc3)cc2)on1.Cc1ccc(-c2ccc(CCC(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3cc(C)no3)cc2)cn1.

What is the InChIKey of 3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one?

The InChIKey is MMQOJCQVSLQNNH-FSVQOVTQSA-N. The full InChI is InChI=1S/C25H29N3O4.C25H27N3O4.2C25H26N2O4.C23H25N3O4/c1-15-13-26-17(3)25(15)19-7-4-18(5-8-19)6-9-23(30)22-11-20(29)14-28(22)24(31)12-21-10-16(2)27-32-21;1-16-3-7-20(14-26-16)19-8-4-18(5-9-19)6-10-24(30)23-12-21(29)15-28(23)25(31)13-22-11-17(2)27-32-22;2*1-17-13-22(31-26-17)15-25(30)27-16-21(28)14-23(27)24(29)12-9-18-7-10-20(11-8-18)19-5-3-2-4-6-19;1-15-11-19(30-25-15)13-23(29)26-14-18(27)12-21(26)22(28)9-6-16-4-7-17(8-5-16)20-3-2-10-24-20/h4-5,7-8,10,13,20,22,26,29H,6,9,11-12,14H2,1-3H3;3-5,7-9,11,14,21,23,29H,6,10,12-13,15H2,1-2H3;2*2-8,10-11,13,21,23,28H,9,12,14-16H2,1H3;2-5,7-8,10-11,18,21,24,27H,6,9,12-14H2,1H3/t20-,22+;3*21-,23+;18-,21+/m11111/s1.

What are the key properties of 3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one?

3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one has a molecular weight of 2113.49 g/mol, XLogP of 15.76, 35 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,4-dimethyl-1H-pyrrol-3-yl)phenyl]-1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one;bis(1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-(4-phenylphenyl)propan-1-one);1-[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-3-[4-(1H-pyrrol-2-yl)phenyl]propan-1-one is sourced from PubChem (CID 159610658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159610658 — identifiers, structure, computed properties (public domain)

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