1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

C21H38N8O6S — CID 18481589

About 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18481589) has the molecular formula C21H38N8O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18481589
• Molecular Formula: C21H38N8O6S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.26
• IUPAC Name: 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CSCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C21H38N8O6S/c1-36-11-8-13(27-17(31)12(22)6-7-16(23)30)18(32)28-14(4-2-9-26-21(24)25)19(33)29-10-3-5-15(29)20(34)35/h12-15H,2-11,22H2,1H3,(H2,23,30)(H,27,31)(H,28,32)(H,34,35)(H4,24,25,26)
• InChIKey: LTUCXGVCRKQKGA-UHFFFAOYSA-N
• XLogP: -2.57
• TPSA: 249.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	7
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 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 18481589) is 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is CSCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is LTUCXGVCRKQKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N8O6S/c1-36-11-8-13(27-17(31)12(22)6-7-16(23)30)18(32)28-14(4-2-9-26-21(24)25)19(33)29-10-3-5-15(29)20(34)35/h12-15H,2-11,22H2,1H3,(H2,23,30)(H,27,31)(H,28,32)(H,34,35)(H4,24,25,26).

What are the key properties of 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 530.65 g/mol, XLogP of -2.57, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18481589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).