2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

C26H42N8O6 — CID 18480390

About 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18480390) has the molecular formula C26H42N8O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18480390
• Molecular Formula: C26H42N8O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.32
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H42N8O6/c1-3-15(2)21(34-22(36)17(27)11-12-20(28)35)24(38)32-18(10-7-13-31-26(29)30)23(37)33-19(25(39)40)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,21H,3,7,10-14,27H2,1-2H3,(H2,28,35)(H,32,38)(H,33,37)(H,34,36)(H,39,40)(H4,29,30,31)
• InChIKey: PTXYIUVGQLENMI-UHFFFAOYSA-N
• XLogP: -1.54
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 18480390) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is PTXYIUVGQLENMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N8O6/c1-3-15(2)21(34-22(36)17(27)11-12-20(28)35)24(38)32-18(10-7-13-31-26(29)30)23(37)33-19(25(39)40)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,21H,3,7,10-14,27H2,1-2H3,(H2,28,35)(H,32,38)(H,33,37)(H,34,36)(H,39,40)(H4,29,30,31).

What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 562.67 g/mol, XLogP of -1.54, 18 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18480390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).