4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide

C28H38N8O6S — CID 44573274

About 4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide

4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide (PubChem CID 44573274) has the molecular formula C28H38N8O6S and a molecular weight of 614.73 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
• PubChem CID: 44573274
• Molecular Formula: C28H38N8O6S
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.26
• IUPAC Name: 4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(C(=O)CCC(=O)NC)CC2)c1
• InChI: InChI=1S/C28H38N8O6S/c1-32-24(37)8-9-26(39)35-12-14-36(15-13-35)28(40)23(17-19-4-2-5-20(16-19)27(30)31)34-43(41,42)22-7-3-6-21(18-22)33-25(38)10-11-29/h2-7,16,18,23,34H,8-15,17,29H2,1H3,(H3,30,31)(H,32,37)(H,33,38)/t23-/m0/s1
• InChIKey: WKQPAVCHSFLNFO-QHCPKHFHSA-N
• XLogP: -0.66
• TPSA: 220.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	6
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 4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide?

The IUPAC name of 4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide (CID 44573274) is 4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide.

What is the SMILES notation for 4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide?

The canonical SMILES for 4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(C(=O)CCC(=O)NC)CC2)c1.

What is the InChIKey of 4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide?

The InChIKey is WKQPAVCHSFLNFO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H38N8O6S/c1-32-24(37)8-9-26(39)35-12-14-36(15-13-35)28(40)23(17-19-4-2-5-20(16-19)27(30)31)34-43(41,42)22-7-3-6-21(18-22)33-25(38)10-11-29/h2-7,16,18,23,34H,8-15,17,29H2,1H3,(H3,30,31)(H,32,37)(H,33,38)/t23-/m0/s1.

What are the key properties of 4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide?

4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide has a molecular weight of 614.73 g/mol, XLogP of -0.66, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 44573274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).