2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

C18H36N8O5S — CID 18244895

About 2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 18244895) 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-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 18244895
• Molecular Formula: C18H36N8O5S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.25
• IUPAC Name: 2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H36N8O5S/c1-10(14(27)26-13(9-32)17(30)31)24-16(29)12(6-2-3-7-19)25-15(28)11(20)5-4-8-23-18(21)22/h10-13,32H,2-9,19-20H2,1H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)(H4,21,22,23)
• InChIKey: CSMODTRWFDHHGS-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-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 18244895) is 2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

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

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

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

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

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

2-[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic 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-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18244895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).