ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C25H28N2O6 — CID 93141817

About ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 93141817) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 93141817
• Molecular Formula: C25H28N2O6
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.19
• IUPAC Name: ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(C(=O)[C@H](C)N(Cc2ccco2)C(=O)c2cccc(OC)c2)c1C
• InChI: InChI=1S/C25H28N2O6/c1-6-32-25(30)22-15(2)21(16(3)26-22)23(28)17(4)27(14-20-11-8-12-33-20)24(29)18-9-7-10-19(13-18)31-5/h7-13,17,26H,6,14H2,1-5H3/t17-/m0/s1
• InChIKey: UYSYMKIFXUOVMS-KRWDZBQOSA-N
• XLogP: 4.32
• TPSA: 101.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 93141817) is ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)[C@H](C)N(Cc2ccco2)C(=O)c2cccc(OC)c2)c1C.

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

The InChIKey is UYSYMKIFXUOVMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-6-32-25(30)22-15(2)21(16(3)26-22)23(28)17(4)27(14-20-11-8-12-33-20)24(29)18-9-7-10-19(13-18)31-5/h7-13,17,26H,6,14H2,1-5H3/t17-/m0/s1.

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

ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93141817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).