(2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide

C28H28F3N5O5S — CID 170164872

About (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 170164872) has the molecular formula C28H28F3N5O5S and a molecular weight of 603.62 g/mol. Its IUPAC name is (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 170164872
• Molecular Formula: C28H28F3N5O5S
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.18
• IUPAC Name: (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)s1
• InChI: InChI=1S/C28H28F3N5O5S/c1-15(22-10-11-23(42-22)25(32)33)35-27(39)21-12-20(41-28(30)31)14-36(21)24(37)13-34-26(38)16-2-6-18(7-3-16)40-19-8-4-17(29)5-9-19/h2-11,15,20-21,28H,12-14H2,1H3,(H3,32,33)(H,34,38)(H,35,39)/t15?,20-,21+/m1/s1
• InChIKey: MNNMIKLRDCVNED-CGDWMNPFSA-N
• XLogP: 3.78
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 170164872) is (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)s1.

What is the InChIKey of (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is MNNMIKLRDCVNED-CGDWMNPFSA-N. The full InChI is InChI=1S/C28H28F3N5O5S/c1-15(22-10-11-23(42-22)25(32)33)35-27(39)21-12-20(41-28(30)31)14-36(21)24(37)13-34-26(38)16-2-6-18(7-3-16)40-19-8-4-17(29)5-9-19/h2-11,15,20-21,28H,12-14H2,1H3,(H3,32,33)(H,34,38)(H,35,39)/t15?,20-,21+/m1/s1.

What are the key properties of (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 603.62 g/mol, XLogP of 3.78, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170164872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).