2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

C18H36N8O5S — CID 18258894

About 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 18258894) has the molecular formula C18H36N8O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• PubChem CID: 18258894
• Molecular Formula: C18H36N8O5S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.25
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C18H36N8O5S/c1-10(17(30)31)24-15(28)13(6-4-8-23-18(21)22)26-16(29)12(5-2-3-7-19)25-14(27)11(20)9-32/h10-13,32H,2-9,19-20H2,1H3,(H,24,28)(H,25,27)(H,26,29)(H,30,31)(H4,21,22,23)
• InChIKey: ZVVIGGXZGFNZNZ-UHFFFAOYSA-N
• XLogP: -3.02
• TPSA: 241.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	-3.02
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-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 18258894) is 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

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

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

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

The InChIKey is ZVVIGGXZGFNZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N8O5S/c1-10(17(30)31)24-15(28)13(6-4-8-23-18(21)22)26-16(29)12(5-2-3-7-19)25-14(27)11(20)9-32/h10-13,32H,2-9,19-20H2,1H3,(H,24,28)(H,25,27)(H,26,29)(H,30,31)(H4,21,22,23).

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

2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid has a molecular weight of 476.60 g/mol, XLogP of -3.02, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 18258894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).