3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

C18H33N7O7S2 — CID 18310704

About 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (PubChem CID 18310704) has the molecular formula C18H33N7O7S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
• PubChem CID: 18310704
• Molecular Formula: C18H33N7O7S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.19
• IUPAC Name: 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
• SMILES: CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H33N7O7S2/c1-34-6-4-9(19)14(28)23-10(3-2-5-22-18(20)21)15(29)24-11(7-13(26)27)16(30)25-12(8-33)17(31)32/h9-12,33H,2-8,19H2,1H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)(H4,20,21,22)
• InChIKey: HCWATPPQQUPWDA-UHFFFAOYSA-N
• XLogP: -2.94
• TPSA: 252.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	-2.94
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 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (CID 18310704) is 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

The InChIKey is HCWATPPQQUPWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O7S2/c1-34-6-4-9(19)14(28)23-10(3-2-5-22-18(20)21)15(29)24-11(7-13(26)27)16(30)25-12(8-33)17(31)32/h9-12,33H,2-8,19H2,1H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)(H4,20,21,22).

What are the key properties of 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid has a molecular weight of 523.64 g/mol, XLogP of -2.94, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18310704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).