methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate

C25H27N5O6 — CID 16729573

About methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 16729573) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 16729573
• Molecular Formula: C25H27N5O6
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.20
• IUPAC Name: methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc(-c2ccc(NC(C)=O)cc2)o1
• InChI: InChI=1S/C25H27N5O6/c1-15(31)28-17-7-5-16(6-8-17)21-9-10-22(36-21)23(32)29-19(12-18-13-26-14-27-18)24(33)30-11-3-4-20(30)25(34)35-2/h5-10,13-14,19-20H,3-4,11-12H2,1-2H3,(H,26,27)(H,28,31)(H,29,32)/t19-,20-/m0/s1
• InChIKey: QVRDMNSMJAXUSE-PMACEKPBSA-N
• XLogP: 2.13
• TPSA: 146.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate (CID 16729573) is methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc(-c2ccc(NC(C)=O)cc2)o1.

What is the InChIKey of methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is QVRDMNSMJAXUSE-PMACEKPBSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-15(31)28-17-7-5-16(6-8-17)21-9-10-22(36-21)23(32)29-19(12-18-13-26-14-27-18)24(33)30-11-3-4-20(30)25(34)35-2/h5-10,13-14,19-20H,3-4,11-12H2,1-2H3,(H,26,27)(H,28,31)(H,29,32)/t19-,20-/m0/s1.

What are the key properties of methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 493.52 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(2S)-2-[[5-(4-acetamidophenyl)furan-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 16729573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).