2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

C20H35N9O5S — CID 18243705

About 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 18243705) has the molecular formula C20H35N9O5S and a molecular weight of 513.63 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18243705
• Molecular Formula: C20H35N9O5S
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.25
• IUPAC Name: 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H35N9O5S/c1-11(16(30)28-14(19(33)34)5-7-35-2)27-18(32)15(8-12-9-24-10-26-12)29-17(31)13(21)4-3-6-25-20(22)23/h9-11,13-15H,3-8,21H2,1-2H3,(H,24,26)(H,27,32)(H,28,30)(H,29,31)(H,33,34)(H4,22,23,25)
• InChIKey: WWCJQQBDHZDPBO-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 243.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	8
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (CID 18243705) is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The InChIKey is WWCJQQBDHZDPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N9O5S/c1-11(16(30)28-14(19(33)34)5-7-35-2)27-18(32)15(8-12-9-24-10-26-12)29-17(31)13(21)4-3-6-25-20(22)23/h9-11,13-15H,3-8,21H2,1-2H3,(H,24,26)(H,27,32)(H,28,30)(H,29,31)(H,33,34)(H4,22,23,25).

What are the key properties of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 513.63 g/mol, XLogP of -2.35, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18243705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).