(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

C27H27F2N5O5S — CID 163226634

About (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 163226634) has the molecular formula C27H27F2N5O5S and a molecular weight of 571.61 g/mol. Its IUPAC name is (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 163226634
• Molecular Formula: C27H27F2N5O5S
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.17
• IUPAC Name: (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
• InChI: InChI=1S/C27H27F2N5O5S/c28-27(29)39-20-11-22(26(37)32-12-21-10-17(15-40-21)24(30)31)34(14-20)23(35)13-33-25(36)16-6-8-19(9-7-16)38-18-4-2-1-3-5-18/h1-10,15,20,22,27H,11-14H2,(H3,30,31)(H,32,37)(H,33,36)/t20-,22-/m0/s1
• InChIKey: DDLQNZSGXOVOIT-UNMCSNQZSA-N
• XLogP: 3.08
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	3.08
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,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 163226634) is (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1.

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

The InChIKey is DDLQNZSGXOVOIT-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H27F2N5O5S/c28-27(29)39-20-11-22(26(37)32-12-21-10-17(15-40-21)24(30)31)34(14-20)23(35)13-33-25(36)16-6-8-19(9-7-16)38-18-4-2-1-3-5-18/h1-10,15,20,22,27H,11-14H2,(H3,30,31)(H,32,37)(H,33,36)/t20-,22-/m0/s1.

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

(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 571.61 g/mol, XLogP of 3.08, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163226634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).