(2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide

C28H29N5O4S — CID 169199120

About (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide

(2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 169199120) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 169199120
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)CNC(=O)c2ccc3oc4ccccc4c3c2)c1
• InChI: InChI=1S/C28H29N5O4S/c1-15-9-21(28(36)32-16(2)24-11-18(14-38-24)26(29)30)33(13-15)25(34)12-31-27(35)17-7-8-23-20(10-17)19-5-3-4-6-22(19)37-23/h3-8,10-11,14-16,21H,9,12-13H2,1-2H3,(H3,29,30)(H,31,35)(H,32,36)/t15-,16+,21-/m0/s1
• InChIKey: OIWUTWGXMPDSKW-MRUHUIDDSA-N
• XLogP: 3.78
• TPSA: 141.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide (CID 169199120) is (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)CNC(=O)c2ccc3oc4ccccc4c3c2)c1.

What is the InChIKey of (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is OIWUTWGXMPDSKW-MRUHUIDDSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-15-9-21(28(36)32-16(2)24-11-18(14-38-24)26(29)30)33(13-15)25(34)12-31-27(35)17-7-8-23-20(10-17)19-5-3-4-6-22(19)37-23/h3-8,10-11,14-16,21H,9,12-13H2,1-2H3,(H3,29,30)(H,31,35)(H,32,36)/t15-,16+,21-/m0/s1.

What are the key properties of (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide?

(2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 169199120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).