4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C19H35N7O7S2 — CID 18264288

About 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18264288) has the molecular formula C19H35N7O7S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18264288
• Molecular Formula: C19H35N7O7S2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.20
• IUPAC Name: 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CS)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H35N7O7S2/c1-35-8-6-11(16(30)25-12(18(32)33)3-2-7-23-19(21)22)24-17(31)13(9-34)26-15(29)10(20)4-5-14(27)28/h10-13,34H,2-9,20H2,1H3,(H,24,31)(H,25,30)(H,26,29)(H,27,28)(H,32,33)(H4,21,22,23)
• InChIKey: DYEFORVTDOXFRB-UHFFFAOYSA-N
• XLogP: -2.55
• TPSA: 252.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	-2.55
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 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 18264288) is 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CS)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is DYEFORVTDOXFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O7S2/c1-35-8-6-11(16(30)25-12(18(32)33)3-2-7-23-19(21)22)24-17(31)13(9-34)26-15(29)10(20)4-5-14(27)28/h10-13,34H,2-9,20H2,1H3,(H,24,31)(H,25,30)(H,26,29)(H,27,28)(H,32,33)(H4,21,22,23).

What are the key properties of 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 537.67 g/mol, XLogP of -2.55, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18264288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).