2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C17H33N7O6S — CID 18491276

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18491276) has the molecular formula C17H33N7O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18491276
• Molecular Formula: C17H33N7O6S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.22
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CSCCC(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C17H33N7O6S/c1-9(25)13(24-12(26)8-18)15(28)22-10(5-7-31-2)14(27)23-11(16(29)30)4-3-6-21-17(19)20/h9-11,13,25H,3-8,18H2,1-2H3,(H,22,28)(H,23,27)(H,24,26)(H,29,30)(H4,19,20,21)
• InChIKey: OMUODRBPZSBGGP-UHFFFAOYSA-N
• XLogP: -3.33
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	-3.33
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 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18491276) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CSCCC(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is OMUODRBPZSBGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O6S/c1-9(25)13(24-12(26)8-18)15(28)22-10(5-7-31-2)14(27)23-11(16(29)30)4-3-6-21-17(19)20/h9-11,13,25H,3-8,18H2,1-2H3,(H,22,28)(H,23,27)(H,24,26)(H,29,30)(H4,19,20,21).

What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 463.56 g/mol, XLogP of -3.33, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18491276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).