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

C20H40N8O5S — CID 18255123

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

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 18255123) has the molecular formula C20H40N8O5S and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18255123
• Molecular Formula: C20H40N8O5S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.28
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C20H40N8O5S/c1-11(2)15(19(32)33)28-18(31)13(6-3-4-8-21)27-17(30)14(7-5-9-25-20(23)24)26-16(29)12(22)10-34/h11-15,34H,3-10,21-22H2,1-2H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33)(H4,23,24,25)
• InChIKey: RGVLEQVMRNRUBF-UHFFFAOYSA-N
• XLogP: -2.38
• TPSA: 241.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	-2.38
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-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 18255123) is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is RGVLEQVMRNRUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N8O5S/c1-11(2)15(19(32)33)28-18(31)13(6-3-4-8-21)27-17(30)14(7-5-9-25-20(23)24)26-16(29)12(22)10-34/h11-15,34H,3-10,21-22H2,1-2H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33)(H4,23,24,25).

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

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 504.66 g/mol, XLogP of -2.38, 17 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-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18255123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).