5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid

C23H36N8O7 — CID 22658720

About 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid (PubChem CID 22658720) has the molecular formula C23H36N8O7 and a molecular weight of 536.59 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
• PubChem CID: 22658720
• Molecular Formula: C23H36N8O7
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.27
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C23H36N8O7/c1-12(32)18(31-19(34)14(24)11-17(25)33)21(36)30-16(10-13-6-3-2-4-7-13)20(35)29-15(22(37)38)8-5-9-28-23(26)27/h2-4,6-7,12,14-16,18,32H,5,8-11,24H2,1H3,(H2,25,33)(H,29,35)(H,30,36)(H,31,34)(H,37,38)(H4,26,27,28)
• InChIKey: SUZOXBZXNKBQSP-UHFFFAOYSA-N
• XLogP: -3.59
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid (CID 22658720) is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid is CC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid?

The InChIKey is SUZOXBZXNKBQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N8O7/c1-12(32)18(31-19(34)14(24)11-17(25)33)21(36)30-16(10-13-6-3-2-4-7-13)20(35)29-15(22(37)38)8-5-9-28-23(26)27/h2-4,6-7,12,14-16,18,32H,5,8-11,24H2,1H3,(H2,25,33)(H,29,35)(H,30,36)(H,31,34)(H,37,38)(H4,26,27,28).

What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid has a molecular weight of 536.59 g/mol, XLogP of -3.59, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 22658720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).