2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C22H43N7O5S — CID 18245499

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18245499) has the molecular formula C22H43N7O5S and a molecular weight of 517.70 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18245499
• Molecular Formula: C22H43N7O5S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.30
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C22H43N7O5S/c1-12(2)11-16(20(32)29-17(13(3)4)21(33)34)28-19(31)15(8-10-35-5)27-18(30)14(23)7-6-9-26-22(24)25/h12-17H,6-11,23H2,1-5H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H4,24,25,26)
• InChIKey: UDOIUYMOXPKRRA-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 18245499) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CSCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is UDOIUYMOXPKRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N7O5S/c1-12(2)11-16(20(32)29-17(13(3)4)21(33)34)28-19(31)15(8-10-35-5)27-18(30)14(23)7-6-9-26-22(24)25/h12-17H,6-11,23H2,1-5H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H4,24,25,26).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 517.70 g/mol, XLogP of -0.64, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18245499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).