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

C19H35N9O7S — CID 18255010

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

5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18255010) has the molecular formula C19H35N9O7S and a molecular weight of 533.61 g/mol. Its IUPAC name is 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18255010
• Molecular Formula: C19H35N9O7S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.24
• IUPAC Name: 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C19H35N9O7S/c20-9(8-36)15(31)26-10(2-1-7-25-19(23)24)16(32)27-11(3-5-13(21)29)17(33)28-12(18(34)35)4-6-14(22)30/h9-12,36H,1-8,20H2,(H2,21,29)(H2,22,30)(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H4,23,24,25)
• InChIKey: FHIPNWAJJQBZNL-UHFFFAOYSA-N
• XLogP: -4.63
• TPSA: 301.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	-4.63
H-Bond Donors ≤ 5	10
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 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (CID 18255010) is 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is NC(=O)CCC(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 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is FHIPNWAJJQBZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N9O7S/c20-9(8-36)15(31)26-10(2-1-7-25-19(23)24)16(32)27-11(3-5-13(21)29)17(33)28-12(18(34)35)4-6-14(22)30/h9-12,36H,1-8,20H2,(H2,21,29)(H2,22,30)(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H4,23,24,25).

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

5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 533.61 g/mol, XLogP of -4.63, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18255010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).