4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide

C30H41N7O5S — CID 25031452

About 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide

4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide (PubChem CID 25031452) has the molecular formula C30H41N7O5S and a molecular weight of 611.77 g/mol. Its IUPAC name is 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide
• PubChem CID: 25031452
• Molecular Formula: C30H41N7O5S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.29
• IUPAC Name: 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(N3CCNCC3=O)c2)C(=O)N2CCC(CCCC(=O)NC)CC2)c1
• InChI: InChI=1S/C30H41N7O5S/c1-33-27(38)10-3-5-21-11-14-36(15-12-21)30(40)26(18-22-6-2-7-23(17-22)29(31)32)35-43(41,42)25-9-4-8-24(19-25)37-16-13-34-20-28(37)39/h2,4,6-9,17,19,21,26,34-35H,3,5,10-16,18,20H2,1H3,(H3,31,32)(H,33,38)/t26-/m0/s1
• InChIKey: IHORCWMVOVZDHZ-SANMLTNESA-N
• XLogP: 0.95
• TPSA: 177.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
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 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide?

The IUPAC name of 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide (CID 25031452) is 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide.

What is the SMILES notation for 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide?

The canonical SMILES for 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(N3CCNCC3=O)c2)C(=O)N2CCC(CCCC(=O)NC)CC2)c1.

What is the InChIKey of 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide?

The InChIKey is IHORCWMVOVZDHZ-SANMLTNESA-N. The full InChI is InChI=1S/C30H41N7O5S/c1-33-27(38)10-3-5-21-11-14-36(15-12-21)30(40)26(18-22-6-2-7-23(17-22)29(31)32)35-43(41,42)25-9-4-8-24(19-25)37-16-13-34-20-28(37)39/h2,4,6-9,17,19,21,26,34-35H,3,5,10-16,18,20H2,1H3,(H3,31,32)(H,33,38)/t26-/m0/s1.

What are the key properties of 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide?

4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide has a molecular weight of 611.77 g/mol, XLogP of 0.95, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(2-oxopiperazin-1-yl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide is sourced from PubChem (CID 25031452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).