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

C28H28ClF2N5O5S — CID 170163915

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

(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-(4-chlorophenoxy)benzoyl]amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide (PubChem CID 170163915) has the molecular formula C28H28ClF2N5O5S and a molecular weight of 620.08 g/mol. Its IUPAC name is (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-(4-chlorophenoxy)benzoyl]amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-(4-chlorophenoxy)benzoyl]amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
• PubChem CID: 170163915
• Molecular Formula: C28H28ClF2N5O5S
• Molecular Weight: 620.08 g/mol
• Exact Mass: 619.15
• IUPAC Name: (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-(4-chlorophenoxy)benzoyl]amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)c1
• InChI: InChI=1S/C28H28ClF2N5O5S/c1-15(23-10-17(14-42-23)25(32)33)35-27(39)22-11-21(41-28(30)31)13-36(22)24(37)12-34-26(38)16-2-6-19(7-3-16)40-20-8-4-18(29)5-9-20/h2-10,14-15,21-22,28H,11-13H2,1H3,(H3,32,33)(H,34,38)(H,35,39)/t15?,21-,22+/m1/s1
• InChIKey: GWUSMNJHCWRGNK-LQJNRQTASA-N
• XLogP: 4.29
• 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	620.08
LogP ≤ 5	4.29
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-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-(4-chlorophenoxy)benzoyl]amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-(4-chlorophenoxy)benzoyl]amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide (CID 170163915) is (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-(4-chlorophenoxy)benzoyl]amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-(4-chlorophenoxy)benzoyl]amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)c1.

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

The InChIKey is GWUSMNJHCWRGNK-LQJNRQTASA-N. The full InChI is InChI=1S/C28H28ClF2N5O5S/c1-15(23-10-17(14-42-23)25(32)33)35-27(39)22-11-21(41-28(30)31)13-36(22)24(37)12-34-26(38)16-2-6-19(7-3-16)40-20-8-4-18(29)5-9-20/h2-10,14-15,21-22,28H,11-13H2,1H3,(H3,32,33)(H,34,38)(H,35,39)/t15?,21-,22+/m1/s1.

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

(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-(4-chlorophenoxy)benzoyl]amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide has a molecular weight of 620.08 g/mol, XLogP of 4.29, 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-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[[4-(4-chlorophenoxy)benzoyl]amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170163915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).