2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid

C22H34N8O7S — CID 22659282

About 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22659282) has the molecular formula C22H34N8O7S and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22659282
• Molecular Formula: C22H34N8O7S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.23
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C22H34N8O7S/c23-13(9-17(24)32)18(33)29-15(8-11-3-5-12(31)6-4-11)20(35)28-14(2-1-7-27-22(25)26)19(34)30-16(10-38)21(36)37/h3-6,13-16,31,38H,1-2,7-10,23H2,(H2,24,32)(H,28,35)(H,29,33)(H,30,34)(H,36,37)(H4,25,26,27)
• InChIKey: PPMYKUOSFGPCNF-UHFFFAOYSA-N
• XLogP: -3.34
• TPSA: 278.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	-3.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (CID 22659282) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is NC(=O)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is PPMYKUOSFGPCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N8O7S/c23-13(9-17(24)32)18(33)29-15(8-11-3-5-12(31)6-4-11)20(35)28-14(2-1-7-27-22(25)26)19(34)30-16(10-38)21(36)37/h3-6,13-16,31,38H,1-2,7-10,23H2,(H2,24,32)(H,28,35)(H,29,33)(H,30,34)(H,36,37)(H4,25,26,27).

What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 554.63 g/mol, XLogP of -3.34, 16 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22659282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).