2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C45H77N8O15P — CID 54749542

About 2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 54749542) has the molecular formula C45H77N8O15P and a molecular weight of 1001.13 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 54749542
• Molecular Formula: C45H77N8O15P
• Molecular Weight: 1001.13 g/mol
• Exact Mass: 1000.52
• IUPAC Name: 2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC(=O)ONC(C)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C1OC(=O)C(OP(=O)(N(C)C)N(C)C)=C1O
• InChI: InChI=1S/C45H77N8O15P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-37(55)65-35(40-39(57)41(45(62)66-40)68-69(63,52(3)4)53(5)6)29-64-36(54)24-25-38(56)67-51-31(2)42(58)49-33(22-20-21-26-46)43(59)50-34(44(60)61)27-32-28-47-30-48-32/h28,30-31,33-35,40,51,57H,7-27,29,46H2,1-6H3,(H,47,48)(H,49,58)(H,50,59)(H,60,61)
• InChIKey: KANLQIGOOIBZHI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 320.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.13
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	7
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 2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 54749542) is 2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC(=O)ONC(C)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)O)C1OC(=O)C(OP(=O)(N(C)C)N(C)C)=C1O.

What is the InChIKey of 2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is KANLQIGOOIBZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H77N8O15P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-37(55)65-35(40-39(57)41(45(62)66-40)68-69(63,52(3)4)53(5)6)29-64-36(54)24-25-38(56)67-51-31(2)42(58)49-33(22-20-21-26-46)43(59)50-34(44(60)61)27-32-28-47-30-48-32/h28,30-31,33-35,40,51,57H,7-27,29,46H2,1-6H3,(H,47,48)(H,49,58)(H,50,59)(H,60,61).

What are the key properties of 2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 1001.13 g/mol, XLogP of 4.23, 38 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 54749542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).