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

C28H29F2N5O5S — CID 169199050

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

(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-fluoro-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide (PubChem CID 169199050) has the molecular formula C28H29F2N5O5S and a molecular weight of 585.63 g/mol. Its IUPAC name is (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-fluoro-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-fluoro-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
• PubChem CID: 169199050
• Molecular Formula: C28H29F2N5O5S
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.19
• IUPAC Name: (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-fluoro-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@](F)(COC)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)s1
• InChI: InChI=1S/C28H29F2N5O5S/c1-39-16-28(30)12-22(27(38)33-13-21-10-11-23(41-21)25(31)32)35(15-28)24(36)14-34-26(37)17-2-6-19(7-3-17)40-20-8-4-18(29)5-9-20/h2-11,22H,12-16H2,1H3,(H3,31,32)(H,33,38)(H,34,37)/t22-,28+/m0/s1
• InChIKey: TXHZNYYVPQWLOA-RBISFHTESA-N
• XLogP: 2.97
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	2.97
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-[(5-carbamimidoylthiophen-2-yl)methyl]-4-fluoro-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-fluoro-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide (CID 169199050) is (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-fluoro-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is TXHZNYYVPQWLOA-RBISFHTESA-N. The full InChI is InChI=1S/C28H29F2N5O5S/c1-39-16-28(30)12-22(27(38)33-13-21-10-11-23(41-21)25(31)32)35(15-28)24(36)14-34-26(37)17-2-6-19(7-3-17)40-20-8-4-18(29)5-9-20/h2-11,22H,12-16H2,1H3,(H3,31,32)(H,33,38)(H,34,37)/t22-,28+/m0/s1.

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

(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-fluoro-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 585.63 g/mol, XLogP of 2.97, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-fluoro-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 169199050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).