2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

C17H33N7O5S2 — CID 18254897

About 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 18254897) has the molecular formula C17H33N7O5S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18254897
• Molecular Formula: C17H33N7O5S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.20
• IUPAC Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C17H33N7O5S2/c1-9(13(25)24-12(16(28)29)5-7-31-2)22-15(27)11(4-3-6-21-17(19)20)23-14(26)10(18)8-30/h9-12,30H,3-8,18H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)(H4,19,20,21)
• InChIKey: VZVQEGCXSDYTHF-UHFFFAOYSA-N
• XLogP: -2.39
• TPSA: 215.02 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	479.63
LogP ≤ 5	-2.39
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (CID 18254897) is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The InChIKey is VZVQEGCXSDYTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O5S2/c1-9(13(25)24-12(16(28)29)5-7-31-2)22-15(27)11(4-3-6-21-17(19)20)23-14(26)10(18)8-30/h9-12,30H,3-8,18H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)(H4,19,20,21).

What are the key properties of 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 479.63 g/mol, XLogP of -2.39, 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-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18254897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).