6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

C22H39N11O6 — CID 18241480

About 6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 18241480) has the molecular formula C22H39N11O6 and a molecular weight of 553.63 g/mol. Its IUPAC name is 6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 18241480
• Molecular Formula: C22H39N11O6
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.31
• IUPAC Name: 6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H39N11O6/c23-6-2-1-5-14(21(38)39)31-19(36)15(8-12-10-28-11-30-12)33-20(37)16(9-17(25)34)32-18(35)13(24)4-3-7-29-22(26)27/h10-11,13-16H,1-9,23-24H2,(H2,25,34)(H,28,30)(H,31,36)(H,32,35)(H,33,37)(H,38,39)(H4,26,27,29)
• InChIKey: OBLXIJAWSKTOAL-UHFFFAOYSA-N
• XLogP: -4.12
• TPSA: 312.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 18241480) is 6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The InChIKey is OBLXIJAWSKTOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N11O6/c23-6-2-1-5-14(21(38)39)31-19(36)15(8-12-10-28-11-30-12)33-20(37)16(9-17(25)34)32-18(35)13(24)4-3-7-29-22(26)27/h10-11,13-16H,1-9,23-24H2,(H2,25,34)(H,28,30)(H,31,36)(H,32,35)(H,33,37)(H,38,39)(H4,26,27,29).

What are the key properties of 6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 553.63 g/mol, XLogP of -4.12, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18241480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).