3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid

C29H33N5O4S — CID 59923509

About 3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid

3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid (PubChem CID 59923509) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid
• PubChem CID: 59923509
• Molecular Formula: C29H33N5O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.23
• IUPAC Name: 3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)[C@H](NCCC(=O)O)C(c2ccccc2)c2ccccc2)s1
• InChI: InChI=1S/C29H33N5O4S/c30-27(31)23-14-13-21(39-23)18-33-28(37)22-12-7-17-34(22)29(38)26(32-16-15-24(35)36)25(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,22,25-26,32H,7,12,15-18H2,(H3,30,31)(H,33,37)(H,35,36)/t22?,26-/m1/s1
• InChIKey: OJURMMJZOIFSGO-ZWAGFTRDSA-N
• XLogP: 2.90
• TPSA: 148.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	5
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-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid?

The IUPAC name of 3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid (CID 59923509) is 3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid is [H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)[C@H](NCCC(=O)O)C(c2ccccc2)c2ccccc2)s1.

What is the InChIKey of 3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid?

The InChIKey is OJURMMJZOIFSGO-ZWAGFTRDSA-N. The full InChI is InChI=1S/C29H33N5O4S/c30-27(31)23-14-13-21(39-23)18-33-28(37)22-12-7-17-34(22)29(38)26(32-16-15-24(35)36)25(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,22,25-26,32H,7,12,15-18H2,(H3,30,31)(H,33,37)(H,35,36)/t22?,26-/m1/s1.

What are the key properties of 3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid?

3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid has a molecular weight of 547.68 g/mol, XLogP of 2.90, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 59923509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).