5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid

C25H40N8O7 — CID 18484715

About 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid (PubChem CID 18484715) has the molecular formula C25H40N8O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid
• PubChem CID: 18484715
• Molecular Formula: C25H40N8O7
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.30
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C25H40N8O7/c1-13(2)20(33-21(36)16(26)9-10-19(27)35)23(38)32-18(12-14-5-7-15(34)8-6-14)22(37)31-17(24(39)40)4-3-11-30-25(28)29/h5-8,13,16-18,20,34H,3-4,9-12,26H2,1-2H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H,39,40)(H4,28,29,30)
• InChIKey: SVTGQEUORFHVHJ-UHFFFAOYSA-N
• XLogP: -2.22
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	-2.22
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-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid (CID 18484715) is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid.

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

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid is CC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)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-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid?

The InChIKey is SVTGQEUORFHVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N8O7/c1-13(2)20(33-21(36)16(26)9-10-19(27)35)23(38)32-18(12-14-5-7-15(34)8-6-14)22(37)31-17(24(39)40)4-3-11-30-25(28)29/h5-8,13,16-18,20,34H,3-4,9-12,26H2,1-2H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H,39,40)(H4,28,29,30).

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

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid has a molecular weight of 564.64 g/mol, XLogP of -2.22, 17 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-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 18484715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).