2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C27H50N14O9 — CID 21288180

About 2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 21288180) has the molecular formula C27H50N14O9 and a molecular weight of 714.79 g/mol. Its IUPAC name is 2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 21288180
• Molecular Formula: C27H50N14O9
• Molecular Weight: 714.79 g/mol
• Exact Mass: 714.39
• IUPAC Name: 2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C27H50N14O9/c1-12(36-21(45)13(2)38-24(48)17(10-18(29)42)39-19(43)11-28)20(44)37-14(3)22(46)40-15(6-4-8-34-26(30)31)23(47)41-16(25(49)50)7-5-9-35-27(32)33/h12-17H,4-11,28H2,1-3H3,(H2,29,42)(H,36,45)(H,37,44)(H,38,48)(H,39,43)(H,40,46)(H,41,47)(H,49,50)(H4,30,31,34)(H4,32,33,35)
• InChIKey: SOPSLJNKQYUZIV-UHFFFAOYSA-N
• XLogP: -7.02
• TPSA: 409.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.79
LogP ≤ 5	-7.02
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

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-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 21288180) is 2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is SOPSLJNKQYUZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N14O9/c1-12(36-21(45)13(2)38-24(48)17(10-18(29)42)39-19(43)11-28)20(44)37-14(3)22(46)40-15(6-4-8-34-26(30)31)23(47)41-16(25(49)50)7-5-9-35-27(32)33/h12-17H,4-11,28H2,1-3H3,(H2,29,42)(H,36,45)(H,37,44)(H,38,48)(H,39,43)(H,40,46)(H,41,47)(H,49,50)(H4,30,31,34)(H4,32,33,35).

What are the key properties of 2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 714.79 g/mol, XLogP of -7.02, 23 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 21288180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).