benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate

C32H38N6O6S — CID 161268362

About benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate

benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 161268362) has the molecular formula C32H38N6O6S and a molecular weight of 634.76 g/mol. Its IUPAC name is benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
• PubChem CID: 161268362
• Molecular Formula: C32H38N6O6S
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.26
• IUPAC Name: benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](CS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
• InChI: InChI=1S/C32H38N6O6S/c33-13-12-29(39)36-27-10-5-11-28(20-27)45(42,43)22-26(19-24-8-4-9-25(18-24)30(34)35)31(40)37-14-16-38(17-15-37)32(41)44-21-23-6-2-1-3-7-23/h1-11,18,20,26H,12-17,19,21-22,33H2,(H3,34,35)(H,36,39)/t26-/m1/s1
• InChIKey: VDMGYVPNZLKRJJ-AREMUKBSSA-N
• XLogP: 2.37
• TPSA: 188.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate (CID 161268362) is benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate is [H]/N=C(\N)c1cccc(C[C@H](CS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1.

What is the InChIKey of benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate?

The InChIKey is VDMGYVPNZLKRJJ-AREMUKBSSA-N. The full InChI is InChI=1S/C32H38N6O6S/c33-13-12-29(39)36-27-10-5-11-28(20-27)45(42,43)22-26(19-24-8-4-9-25(18-24)30(34)35)31(40)37-14-16-38(17-15-37)32(41)44-21-23-6-2-1-3-7-23/h1-11,18,20,26H,12-17,19,21-22,33H2,(H3,34,35)(H,36,39)/t26-/m1/s1.

What are the key properties of benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate?

benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 634.76 g/mol, XLogP of 2.37, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 161268362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).