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

C17H33N7O6S2 — CID 18255196

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18255196) has the molecular formula C17H33N7O6S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18255196
• Molecular Formula: C17H33N7O6S2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.19
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C17H33N7O6S2/c1-32-6-4-11(16(29)30)23-15(28)12(7-25)24-14(27)10(3-2-5-21-17(19)20)22-13(26)9(18)8-31/h9-12,25,31H,2-8,18H2,1H3,(H,22,26)(H,23,28)(H,24,27)(H,29,30)(H4,19,20,21)
• InChIKey: MEDPGRPUKULJLP-UHFFFAOYSA-N
• XLogP: -3.42
• TPSA: 235.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	-3.42
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'}, {'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]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18255196) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CO)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]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is MEDPGRPUKULJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O6S2/c1-32-6-4-11(16(29)30)23-15(28)12(7-25)24-14(27)10(3-2-5-21-17(19)20)22-13(26)9(18)8-31/h9-12,25,31H,2-8,18H2,1H3,(H,22,26)(H,23,28)(H,24,27)(H,29,30)(H4,19,20,21).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 495.63 g/mol, XLogP of -3.42, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18255196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).