2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C19H36N8O7S — CID 18255904

About 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18255904) has the molecular formula C19H36N8O7S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18255904
• Molecular Formula: C19H36N8O7S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.24
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CS)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H36N8O7S/c20-6-2-1-4-11(16(31)26-12(18(33)34)5-3-7-24-19(22)23)25-17(32)13(8-14(28)29)27-15(30)10(21)9-35/h10-13,35H,1-9,20-21H2,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34)(H4,22,23,24)
• InChIKey: WQJDABQXKVVHFQ-UHFFFAOYSA-N
• XLogP: -3.56
• TPSA: 278.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	-3.56
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 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18255904) is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CS)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is WQJDABQXKVVHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N8O7S/c20-6-2-1-4-11(16(31)26-12(18(33)34)5-3-7-24-19(22)23)25-17(32)13(8-14(28)29)27-15(30)10(21)9-35/h10-13,35H,1-9,20-21H2,(H,25,32)(H,26,31)(H,27,30)(H,28,29)(H,33,34)(H4,22,23,24).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 520.61 g/mol, XLogP of -3.56, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18255904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).