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

C26H42N8O6 — CID 18482156

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

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid (PubChem CID 18482156) has the molecular formula C26H42N8O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid
• PubChem CID: 18482156
• Molecular Formula: C26H42N8O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.32
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C26H42N8O6/c1-15(2)13-19(23(37)32-18(25(39)40)9-6-12-31-26(29)30)34-24(38)20(14-16-7-4-3-5-8-16)33-22(36)17(27)10-11-21(28)35/h3-5,7-8,15,17-20H,6,9-14,27H2,1-2H3,(H2,28,35)(H,32,37)(H,33,36)(H,34,38)(H,39,40)(H4,29,30,31)
• InChIKey: SYTOHUCETIOMMG-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 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid (CID 18482156) is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid.

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

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

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

The InChIKey is SYTOHUCETIOMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N8O6/c1-15(2)13-19(23(37)32-18(25(39)40)9-6-12-31-26(29)30)34-24(38)20(14-16-7-4-3-5-8-16)33-22(36)17(27)10-11-21(28)35/h3-5,7-8,15,17-20H,6,9-14,27H2,1-2H3,(H2,28,35)(H,32,37)(H,33,36)(H,34,38)(H,39,40)(H4,29,30,31).

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

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic 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 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid is sourced from PubChem (CID 18482156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).