6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

C28H44N7O16P — CID 54749567

About 6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 54749567) has the molecular formula C28H44N7O16P and a molecular weight of 765.67 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 54749567
• Molecular Formula: C28H44N7O16P
• Molecular Weight: 765.67 g/mol
• Exact Mass: 765.26
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCCN)NOC(=O)CCC(=O)OC(CO)C1OC(=O)C(OP(=O)(O)O)=C1O)C(=O)O
• InChI: InChI=1S/C28H44N7O16P/c29-9-3-1-5-16(25(40)34-18(11-15-12-31-14-32-15)26(41)33-17(27(42)43)6-2-4-10-30)35-50-21(38)8-7-20(37)48-19(13-36)23-22(39)24(28(44)49-23)51-52(45,46)47/h12,14,16-19,23,35-36,39H,1-11,13,29-30H2,(H,31,32)(H,33,41)(H,34,40)(H,42,43)(H2,45,46,47)
• InChIKey: XGTOBOQLKQMZRO-UHFFFAOYSA-N
• XLogP: -2.83
• TPSA: 374.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.67
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 54749567) is 6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCCN)NOC(=O)CCC(=O)OC(CO)C1OC(=O)C(OP(=O)(O)O)=C1O)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The InChIKey is XGTOBOQLKQMZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N7O16P/c29-9-3-1-5-16(25(40)34-18(11-15-12-31-14-32-15)26(41)33-17(27(42)43)6-2-4-10-30)35-50-21(38)8-7-20(37)48-19(13-36)23-22(39)24(28(44)49-23)51-52(45,46)47/h12,14,16-19,23,35-36,39H,1-11,13,29-30H2,(H,31,32)(H,33,41)(H,34,40)(H,42,43)(H2,45,46,47).

What are the key properties of 6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 765.67 g/mol, XLogP of -2.83, 25 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]oxyamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 54749567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).