2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

C17H32N8O6S — CID 18255004

About 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 18255004) has the molecular formula C17H32N8O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• PubChem CID: 18255004
• Molecular Formula: C17H32N8O6S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.22
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C17H32N8O6S/c1-8(16(30)31)23-14(28)11(4-5-12(19)26)25-15(29)10(3-2-6-22-17(20)21)24-13(27)9(18)7-32/h8-11,32H,2-7,18H2,1H3,(H2,19,26)(H,23,28)(H,24,27)(H,25,29)(H,30,31)(H4,20,21,22)
• InChIKey: RUKZRNPGWQFSLK-UHFFFAOYSA-N
• XLogP: -3.88
• TPSA: 258.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	9
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-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (CID 18255004) is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

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

The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid is CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The InChIKey is RUKZRNPGWQFSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N8O6S/c1-8(16(30)31)23-14(28)11(4-5-12(19)26)25-15(29)10(3-2-6-22-17(20)21)24-13(27)9(18)7-32/h8-11,32H,2-7,18H2,1H3,(H2,19,26)(H,23,28)(H,24,27)(H,25,29)(H,30,31)(H4,20,21,22).

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

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 476.56 g/mol, XLogP of -3.88, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 18255004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).