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

C17H34N8O5S — CID 18243518

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

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18243518) has the molecular formula C17H34N8O5S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18243518
• Molecular Formula: C17H34N8O5S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.24
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NCCCCC(NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H34N8O5S/c18-6-2-1-5-11(15(28)25-12(9-31)16(29)30)24-13(26)8-23-14(27)10(19)4-3-7-22-17(20)21/h10-12,31H,1-9,18-19H2,(H,23,27)(H,24,26)(H,25,28)(H,29,30)(H4,20,21,22)
• InChIKey: VIEGBCKFMCDQDD-UHFFFAOYSA-N
• XLogP: -3.40
• TPSA: 241.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	-3.40
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-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (CID 18243518) is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is VIEGBCKFMCDQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N8O5S/c18-6-2-1-5-11(15(28)25-12(9-31)16(29)30)24-13(26)8-23-14(27)10(19)4-3-7-22-17(20)21/h10-12,31H,1-9,18-19H2,(H,23,27)(H,24,26)(H,25,28)(H,29,30)(H4,20,21,22).

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

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 462.58 g/mol, XLogP of -3.40, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18243518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).