2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C21H39N9O7S — CID 18312758

About 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18312758) has the molecular formula C21H39N9O7S and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18312758
• Molecular Formula: C21H39N9O7S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.27
• IUPAC Name: 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CSCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H39N9O7S/c1-38-10-8-11(22)17(33)28-12(4-6-15(23)31)18(34)29-13(5-7-16(24)32)19(35)30-14(20(36)37)3-2-9-27-21(25)26/h11-14H,2-10,22H2,1H3,(H2,23,31)(H2,24,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37)(H4,25,26,27)
• InChIKey: MWTLVMFCNQQHKQ-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-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18312758) is 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

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

What is the InChIKey of 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

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

What are the key properties of 2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic 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-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18312758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).