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

C21H40N8O6S — CID 22655911

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

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid (PubChem CID 22655911) has the molecular formula C21H40N8O6S and a molecular weight of 532.67 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
• PubChem CID: 22655911
• Molecular Formula: C21H40N8O6S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.28
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCSC)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H40N8O6S/c1-4-11(2)16(29-17(31)12(22)10-15(23)30)19(33)27-13(7-9-36-3)18(32)28-14(20(34)35)6-5-8-26-21(24)25/h11-14,16H,4-10,22H2,1-3H3,(H2,23,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35)(H4,24,25,26)
• InChIKey: YMVJYRAIXTUXIM-UHFFFAOYSA-N
• XLogP: -2.42
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	8
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-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid (CID 22655911) is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid.

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

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid is CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCSC)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-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid?

The InChIKey is YMVJYRAIXTUXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N8O6S/c1-4-11(2)16(29-17(31)12(22)10-15(23)30)19(33)27-13(7-9-36-3)18(32)28-14(20(34)35)6-5-8-26-21(24)25/h11-14,16H,4-10,22H2,1-3H3,(H2,23,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35)(H4,24,25,26).

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

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid has a molecular weight of 532.67 g/mol, XLogP of -2.42, 18 rotatable bonds, 8 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-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 22655911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).