2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride

C29H30Cl2N4O3S — CID 70073827

About 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride

2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride (PubChem CID 70073827) has the molecular formula C29H30Cl2N4O3S and a molecular weight of 585.56 g/mol. Its IUPAC name is 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride
• PubChem CID: 70073827
• Molecular Formula: C29H30Cl2N4O3S
• Molecular Weight: 585.56 g/mol
• Exact Mass: 584.14
• IUPAC Name: 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(=N/[H])c5ccccc5)C4)cc3)cc2c1
• InChI: InChI=1S/C29H28N4O3S.2ClH/c30-27(31)20-8-11-26-21(14-20)15-24(37-26)16-25(29(34)35)18-6-9-22(10-7-18)36-23-12-13-33(17-23)28(32)19-4-2-1-3-5-19;;/h1-11,14-15,23,25,32H,12-13,16-17H2,(H3,30,31)(H,34,35);2*1H/b32-28+;;/t23-,25?;;/m0../s1
• InChIKey: QXUIDJYYLHLYQF-BVZPLWQISA-N
• XLogP: 5.92
• TPSA: 123.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride?

The IUPAC name of 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride (CID 70073827) is 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride.

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

The canonical SMILES for 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(O[C@H]4CCN(/C(=N/[H])c5ccccc5)C4)cc3)cc2c1.

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

The InChIKey is QXUIDJYYLHLYQF-BVZPLWQISA-N. The full InChI is InChI=1S/C29H28N4O3S.2ClH/c30-27(31)20-8-11-26-21(14-20)15-24(37-26)16-25(29(34)35)18-6-9-22(10-7-18)36-23-12-13-33(17-23)28(32)19-4-2-1-3-5-19;;/h1-11,14-15,23,25,32H,12-13,16-17H2,(H3,30,31)(H,34,35);2*1H/b32-28+;;/t23-,25?;;/m0../s1.

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

2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride has a molecular weight of 585.56 g/mol, XLogP of 5.92, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride is sourced from PubChem (CID 70073827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).