4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

C26H36ClN7O7S — CID 175344985

About 4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 175344985) has the molecular formula C26H36ClN7O7S and a molecular weight of 626.14 g/mol. Its IUPAC name is 4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• PubChem CID: 175344985
• Molecular Formula: C26H36ClN7O7S
• Molecular Weight: 626.14 g/mol
• Exact Mass: 625.21
• IUPAC Name: 4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• SMILES: Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)NC(CCCN=C(N)N)C(=O)O)cc1.Nc1ccc(O)c(Cl)c1
• InChI: InChI=1S/C20H30N6O6S.C6H6ClNO/c1-13-6-8-14(9-7-13)33(31,32)24-12-17(27)26-11-3-5-16(26)18(28)25-15(19(29)30)4-2-10-23-20(21)22;7-5-3-4(8)1-2-6(5)9/h6-9,15-16,24H,2-5,10-12H2,1H3,(H,25,28)(H,29,30)(H4,21,22,23);1-3,9H,8H2/t15?,16-;/m0./s1
• InChIKey: PIAVIAOWSYJKLZ-UFUZRDLVSA-N
• XLogP: 0.52
• TPSA: 243.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.14
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of 4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 175344985) is 4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for 4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for 4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)NC(CCCN=C(N)N)C(=O)O)cc1.Nc1ccc(O)c(Cl)c1.

What is the InChIKey of 4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The InChIKey is PIAVIAOWSYJKLZ-UFUZRDLVSA-N. The full InChI is InChI=1S/C20H30N6O6S.C6H6ClNO/c1-13-6-8-14(9-7-13)33(31,32)24-12-17(27)26-11-3-5-16(26)18(28)25-15(19(29)30)4-2-10-23-20(21)22;7-5-3-4(8)1-2-6(5)9/h6-9,15-16,24H,2-5,10-12H2,1H3,(H,25,28)(H,29,30)(H4,21,22,23);1-3,9H,8H2/t15?,16-;/m0./s1.

What are the key properties of 4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 626.14 g/mol, XLogP of 0.52, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 175344985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).