2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

C20H40N8O5S2 — CID 18242339

About 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18242339) has the molecular formula C20H40N8O5S2 and a molecular weight of 536.73 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18242339
• Molecular Formula: C20H40N8O5S2
• Molecular Weight: 536.73 g/mol
• Exact Mass: 536.26
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H40N8O5S2/c1-35-10-7-14(19(32)33)27-17(30)13(6-2-3-8-21)26-18(31)15(11-34)28-16(29)12(22)5-4-9-25-20(23)24/h12-15,34H,2-11,21-22H2,1H3,(H,26,31)(H,27,30)(H,28,29)(H,32,33)(H4,23,24,25)
• InChIKey: XXRFLHLJZYDSQJ-UHFFFAOYSA-N
• XLogP: -2.28
• TPSA: 241.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.73
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	9
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-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18242339) is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is XXRFLHLJZYDSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N8O5S2/c1-35-10-7-14(19(32)33)27-17(30)13(6-2-3-8-21)26-18(31)15(11-34)28-16(29)12(22)5-4-9-25-20(23)24/h12-15,34H,2-11,21-22H2,1H3,(H,26,31)(H,27,30)(H,28,29)(H,32,33)(H4,23,24,25).

What are the key properties of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 536.73 g/mol, XLogP of -2.28, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18242339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).