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

C44H76N7O15P — CID 54748022

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

6-amino-2-[[2-[[6-amino-2-[[4-[2-hexadecoxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 54748022) has the molecular formula C44H76N7O15P and a molecular weight of 974.10 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[[4-[2-hexadecoxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[[4-[2-hexadecoxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 54748022
• Molecular Formula: C44H76N7O15P
• Molecular Weight: 974.10 g/mol
• Exact Mass: 973.51
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[[4-[2-hexadecoxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• SMILES: CCCCCCCCCCCCCCCCOCC(OC(=O)CCC(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)O)C1OC(=O)C(OP(=O)(O)O)=C1O
• InChI: InChI=1S/C44H76N7O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26-63-29-35(39-38(54)40(44(59)65-39)66-67(60,61)62)64-37(53)23-22-36(52)49-32(20-15-17-24-45)41(55)51-34(27-31-28-47-30-48-31)42(56)50-33(43(57)58)21-16-18-25-46/h28,30,32-35,39,54H,2-27,29,45-46H2,1H3,(H,47,48)(H,49,52)(H,50,56)(H,51,55)(H,57,58)(H2,60,61,62)
• InChIKey: MNBXTEGWJZTEIM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 354.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.10
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-hexadecoxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[[4-[2-hexadecoxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 54748022) is 6-amino-2-[[2-[[6-amino-2-[[4-[2-hexadecoxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]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-hexadecoxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

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

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

The InChIKey is MNBXTEGWJZTEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N7O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26-63-29-35(39-38(54)40(44(59)65-39)66-67(60,61)62)64-37(53)23-22-36(52)49-32(20-15-17-24-45)41(55)51-34(27-31-28-47-30-48-31)42(56)50-33(43(57)58)21-16-18-25-46/h28,30,32-35,39,54H,2-27,29,45-46H2,1H3,(H,47,48)(H,49,52)(H,50,56)(H,51,55)(H,57,58)(H2,60,61,62).

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

6-amino-2-[[2-[[6-amino-2-[[4-[2-hexadecoxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 974.10 g/mol, XLogP of 3.74, 40 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[6-amino-2-[[4-[2-hexadecoxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 54748022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).