2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C27H53N13O6 — CID 123435867

About 2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 123435867) has the molecular formula C27H53N13O6 and a molecular weight of 655.81 g/mol. Its IUPAC name is 2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 123435867
• Molecular Formula: C27H53N13O6
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.42
• IUPAC Name: 2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCC(NC(=O)C(N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C27H53N13O6/c28-15-19(24(44)40-14-6-10-20(40)23(43)38-18(25(45)46)9-5-13-37-27(33)34)39-22(42)17(30)8-1-3-11-35-21(41)16(29)7-2-4-12-36-26(31)32/h16-20H,1-15,28-30H2,(H,35,41)(H,38,43)(H,39,42)(H,45,46)(H4,31,32,36)(H4,33,34,37)
• InChIKey: NLLOPDQCVPRZCS-UHFFFAOYSA-N
• XLogP: -4.57
• TPSA: 351.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	-4.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 123435867) is 2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCC(NC(=O)C(N)CCCCNC(=O)C(N)CCCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is NLLOPDQCVPRZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N13O6/c28-15-19(24(44)40-14-6-10-20(40)23(43)38-18(25(45)46)9-5-13-37-27(33)34)39-22(42)17(30)8-1-3-11-35-21(41)16(29)7-2-4-12-36-26(31)32/h16-20H,1-15,28-30H2,(H,35,41)(H,38,43)(H,39,42)(H,45,46)(H4,31,32,36)(H4,33,34,37).

What are the key properties of 2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 655.81 g/mol, XLogP of -4.57, 22 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-amino-2-[[2-amino-6-[[2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 123435867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).