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

C40H67N6O15P — CID 54748007

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

6-amino-2-[[2-[[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 54748007) has the molecular formula C40H67N6O15P and a molecular weight of 902.98 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 54748007
• Molecular Formula: C40H67N6O15P
• Molecular Weight: 902.98 g/mol
• Exact Mass: 902.44
• IUPAC Name: 6-amino-2-[[2-[[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• SMILES: CCCCCCCCCCCCCCCCOC(COC(=O)CCC(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)O)C1OC(=O)C(OP(=O)(O)O)=C1O
• InChI: InChI=1S/C40H67N6O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-58-31(36-35(50)37(40(54)60-36)61-62(55,56)57)26-59-34(49)20-19-32(47)43-25-33(48)45-30(23-28-24-42-27-44-28)38(51)46-29(39(52)53)18-15-16-21-41/h24,27,29-31,36,50H,2-23,25-26,41H2,1H3,(H,42,44)(H,43,47)(H,45,48)(H,46,51)(H,52,53)(H2,55,56,57)
• InChIKey: PLTLCPBTHWLKGK-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 328.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.98
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 6-amino-2-[[2-[[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 54748007) is 6-amino-2-[[2-[[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCCOC(COC(=O)CCC(=O)NCC(=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-[[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The InChIKey is PLTLCPBTHWLKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H67N6O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-58-31(36-35(50)37(40(54)60-36)61-62(55,56)57)26-59-34(49)20-19-32(47)43-25-33(48)45-30(23-28-24-42-27-44-28)38(51)46-29(39(52)53)18-15-16-21-41/h24,27,29-31,36,50H,2-23,25-26,41H2,1H3,(H,42,44)(H,43,47)(H,45,48)(H,46,51)(H,52,53)(H2,55,56,57).

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

6-amino-2-[[2-[[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 902.98 g/mol, XLogP of 3.25, 36 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[4-[2-hexadecoxy-2-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 54748007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).