4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid

C20H36N8O8S — CID 18241421

About 4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid

4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid (PubChem CID 18241421) has the molecular formula C20H36N8O8S and a molecular weight of 548.62 g/mol. Its IUPAC name is 4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
• PubChem CID: 18241421
• Molecular Formula: C20H36N8O8S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.24
• IUPAC Name: 4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H36N8O8S/c1-37-8-6-12(19(35)36)27-17(33)11(4-5-15(30)31)26-18(34)13(9-14(22)29)28-16(32)10(21)3-2-7-25-20(23)24/h10-13H,2-9,21H2,1H3,(H2,22,29)(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36)(H4,23,24,25)
• InChIKey: BOCKNALPFZRBNV-UHFFFAOYSA-N
• XLogP: -3.60
• TPSA: 295.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	-3.60
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 4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid (CID 18241421) is 4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?

The InChIKey is BOCKNALPFZRBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N8O8S/c1-37-8-6-12(19(35)36)27-17(33)11(4-5-15(30)31)26-18(34)13(9-14(22)29)28-16(32)10(21)3-2-7-25-20(23)24/h10-13H,2-9,21H2,1H3,(H2,22,29)(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36)(H4,23,24,25).

What are the key properties of 4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?

4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 548.62 g/mol, XLogP of -3.60, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18241421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).