5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

C20H39N11O6 — CID 18240547

About 5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18240547) has the molecular formula C20H39N11O6 and a molecular weight of 529.60 g/mol. Its IUPAC name is 5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18240547
• Molecular Formula: C20H39N11O6
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.31
• IUPAC Name: 5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H39N11O6/c1-10(29-16(34)11(21)4-2-8-27-19(23)24)15(33)30-12(5-3-9-28-20(25)26)17(35)31-13(18(36)37)6-7-14(22)32/h10-13H,2-9,21H2,1H3,(H2,22,32)(H,29,34)(H,30,33)(H,31,35)(H,36,37)(H4,23,24,27)(H4,25,26,28)
• InChIKey: DXAKRVZIUUPUTF-UHFFFAOYSA-N
• XLogP: -4.75
• TPSA: 322.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	-4.75
H-Bond Donors ≤ 5	10
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 5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (CID 18240547) is 5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is DXAKRVZIUUPUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N11O6/c1-10(29-16(34)11(21)4-2-8-27-19(23)24)15(33)30-12(5-3-9-28-20(25)26)17(35)31-13(18(36)37)6-7-14(22)32/h10-13H,2-9,21H2,1H3,(H2,22,32)(H,29,34)(H,30,33)(H,31,35)(H,36,37)(H4,23,24,27)(H4,25,26,28).

What are the key properties of 5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 529.60 g/mol, XLogP of -4.75, 18 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18240547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).