4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid

C21H32N8O7S — CID 10289582

About 4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid

4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid (PubChem CID 10289582) has the molecular formula C21H32N8O7S and a molecular weight of 540.60 g/mol. Its IUPAC name is 4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid
• PubChem CID: 10289582
• Molecular Formula: C21H32N8O7S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.21
• IUPAC Name: 4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)c1ccccc1S(=O)(=O)NC(CCC(=O)O)C(=O)N(C)CC(=O)NC(C=O)CCCN=C(N)N
• InChI: InChI=1S/C21H32N8O7S/c1-29(11-17(31)27-13(12-30)5-4-10-26-21(24)25)20(34)15(8-9-18(32)33)28-37(35,36)16-7-3-2-6-14(16)19(22)23/h2-3,6-7,12-13,15,28H,4-5,8-11H2,1H3,(H3,22,23)(H,27,31)(H,32,33)(H4,24,25,26)
• InChIKey: UFKSOYJVIZFEBW-UHFFFAOYSA-N
• XLogP: -2.32
• TPSA: 264.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid (CID 10289582) is 4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid is [H]/N=C(\N)c1ccccc1S(=O)(=O)NC(CCC(=O)O)C(=O)N(C)CC(=O)NC(C=O)CCCN=C(N)N.

What is the InChIKey of 4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid?

The InChIKey is UFKSOYJVIZFEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8O7S/c1-29(11-17(31)27-13(12-30)5-4-10-26-21(24)25)20(34)15(8-9-18(32)33)28-37(35,36)16-7-3-2-6-14(16)19(22)23/h2-3,6-7,12-13,15,28H,4-5,8-11H2,1H3,(H3,22,23)(H,27,31)(H,32,33)(H4,24,25,26).

What are the key properties of 4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid?

4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid has a molecular weight of 540.60 g/mol, XLogP of -2.32, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 10289582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).