ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C25H26ClN3O4 — CID 93141858

About ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 93141858) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 93141858
• Molecular Formula: C25H26ClN3O4
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.16
• IUPAC Name: ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(Cc2ccccn2)C(=O)c2ccccc2Cl)c1C
• InChI: InChI=1S/C25H26ClN3O4/c1-5-33-25(32)22-15(2)21(16(3)28-22)23(30)17(4)29(14-18-10-8-9-13-27-18)24(31)19-11-6-7-12-20(19)26/h6-13,17,28H,5,14H2,1-4H3/t17-/m1/s1
• InChIKey: QWJWUIDLFZSFBD-QGZVFWFLSA-N
• XLogP: 4.77
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 93141858) is ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(Cc2ccccn2)C(=O)c2ccccc2Cl)c1C.

What is the InChIKey of ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is QWJWUIDLFZSFBD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-5-33-25(32)22-15(2)21(16(3)28-22)23(30)17(4)29(14-18-10-8-9-13-27-18)24(31)19-11-6-7-12-20(19)26/h6-13,17,28H,5,14H2,1-4H3/t17-/m1/s1.

What are the key properties of ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93141858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).