2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid

C21H39N9O7S — CID 18479194

About 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18479194) has the molecular formula C21H39N9O7S and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18479194
• Molecular Formula: C21H39N9O7S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.27
• IUPAC Name: 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C21H39N9O7S/c1-38-10-8-14(20(36)37)30-18(34)12(3-2-9-27-21(25)26)29-19(35)13(5-7-16(24)32)28-17(33)11(22)4-6-15(23)31/h11-14H,2-10,22H2,1H3,(H2,23,31)(H2,24,32)(H,28,33)(H,29,35)(H,30,34)(H,36,37)(H4,25,26,27)
• InChIKey: AWCUSCKBOOWORM-UHFFFAOYSA-N
• XLogP: -3.81
• TPSA: 301.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18479194) is 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is AWCUSCKBOOWORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N9O7S/c1-38-10-8-14(20(36)37)30-18(34)12(3-2-9-27-21(25)26)29-19(35)13(5-7-16(24)32)28-17(33)11(22)4-6-15(23)31/h11-14H,2-10,22H2,1H3,(H2,23,31)(H2,24,32)(H,28,33)(H,29,35)(H,30,34)(H,36,37)(H4,25,26,27).

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

2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 561.67 g/mol, XLogP of -3.81, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18479194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).