3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate

C55H56N6O8 — CID 91493570

About 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate

3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate (PubChem CID 91493570) has the molecular formula C55H56N6O8 and a molecular weight of 929.09 g/mol. Its IUPAC name is 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate.

Molecular Properties

• Compound Name: 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate
• PubChem CID: 91493570
• Molecular Formula: C55H56N6O8
• Molecular Weight: 929.09 g/mol
• Exact Mass: 928.42
• IUPAC Name: 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate
• SMILES: [H]/N=C(\C)c1cccc(CC(C(=O)O)[C@H]2CCCN2C(=O)c2ccc(-c3ccc(=O)[nH]c3)cc2)c1.[H]/N=C(\C)c1cccc(CC(C(=O)OC)[C@H]2CCCN2C(=O)c2ccc(-c3ccc(=O)[nH]c3)cc2)c1
• InChI: InChI=1S/C28H29N3O4.C27H27N3O4/c1-18(29)22-6-3-5-19(15-22)16-24(28(34)35-2)25-7-4-14-31(25)27(33)21-10-8-20(9-11-21)23-12-13-26(32)30-17-23;1-17(28)21-5-2-4-18(14-21)15-23(27(33)34)24-6-3-13-30(24)26(32)20-9-7-19(8-10-20)22-11-12-25(31)29-16-22/h3,5-6,8-13,15,17,24-25,29H,4,7,14,16H2,1-2H3,(H,30,32);2,4-5,7-12,14,16,23-24,28H,3,6,13,15H2,1H3,(H,29,31)(H,33,34)/b29-18+;28-17+/t24?,25-;23?,24-/m11/s1
• InChIKey: WNRCPZRUMGAVIB-LLGHGPBMSA-N
• XLogP: 8.04
• TPSA: 217.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.09
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate?

The IUPAC name of 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate (CID 91493570) is 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate.

What is the SMILES notation for 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate?

The canonical SMILES for 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate is [H]/N=C(\C)c1cccc(CC(C(=O)O)[C@H]2CCCN2C(=O)c2ccc(-c3ccc(=O)[nH]c3)cc2)c1.[H]/N=C(\C)c1cccc(CC(C(=O)OC)[C@H]2CCCN2C(=O)c2ccc(-c3ccc(=O)[nH]c3)cc2)c1.

What is the InChIKey of 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate?

The InChIKey is WNRCPZRUMGAVIB-LLGHGPBMSA-N. The full InChI is InChI=1S/C28H29N3O4.C27H27N3O4/c1-18(29)22-6-3-5-19(15-22)16-24(28(34)35-2)25-7-4-14-31(25)27(33)21-10-8-20(9-11-21)23-12-13-26(32)30-17-23;1-17(28)21-5-2-4-18(14-21)15-23(27(33)34)24-6-3-13-30(24)26(32)20-9-7-19(8-10-20)22-11-12-25(31)29-16-22/h3,5-6,8-13,15,17,24-25,29H,4,7,14,16H2,1-2H3,(H,30,32);2,4-5,7-12,14,16,23-24,28H,3,6,13,15H2,1H3,(H,29,31)(H,33,34)/b29-18+;28-17+/t24?,25-;23?,24-/m11/s1.

What are the key properties of 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate?

3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate has a molecular weight of 929.09 g/mol, XLogP of 8.04, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoic acid;methyl 3-(3-ethanimidoylphenyl)-2-[(2R)-1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 91493570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).