3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid

C26H31N3O4S — CID 56974382

About 3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid

3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (PubChem CID 56974382) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
• PubChem CID: 56974382
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: 3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
• SMILES: [H]/N=C(\N)c1ccc2sc(CCc3cc(OCC)c(O[C@H]4CCNC4)cc3CCC(=O)O)cc2c1
• InChI: InChI=1S/C26H31N3O4S/c1-2-32-22-13-16(3-6-21-12-19-11-18(26(27)28)4-7-24(19)34-21)17(5-8-25(30)31)14-23(22)33-20-9-10-29-15-20/h4,7,11-14,20,29H,2-3,5-6,8-10,15H2,1H3,(H3,27,28)(H,30,31)/t20-/m0/s1
• InChIKey: PBYNDOCGDYXDAW-FQEVSTJZSA-N
• XLogP: 4.13
• TPSA: 117.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	4.13
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 3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The IUPAC name of 3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (CID 56974382) is 3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for 3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The canonical SMILES for 3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is [H]/N=C(\N)c1ccc2sc(CCc3cc(OCC)c(O[C@H]4CCNC4)cc3CCC(=O)O)cc2c1.

What is the InChIKey of 3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

The InChIKey is PBYNDOCGDYXDAW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-2-32-22-13-16(3-6-21-12-19-11-18(26(27)28)4-7-24(19)34-21)17(5-8-25(30)31)14-23(22)33-20-9-10-29-15-20/h4,7,11-14,20,29H,2-3,5-6,8-10,15H2,1H3,(H3,27,28)(H,30,31)/t20-/m0/s1.

What are the key properties of 3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?

3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid has a molecular weight of 481.62 g/mol, XLogP of 4.13, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 56974382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).