2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

C33H56N7O20P — CID 54747990

About 2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 54747990) has the molecular formula C33H56N7O20P and a molecular weight of 901.81 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 54747990
• Molecular Formula: C33H56N7O20P
• Molecular Weight: 901.81 g/mol
• Exact Mass: 901.33
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCCN)NC(=O)CCC(=O)OC(CO)C1OC(=O)C(OP(=O)(O)O)=C1O)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)C(C)O
• InChI: InChI=1S/C33H56N7O20P/c1-15(43)23(30(50)37-18(8-4-6-12-35)28(48)38-19(13-41)32(52)53)40-31(51)24(16(2)44)39-29(49)17(7-3-5-11-34)36-21(45)9-10-22(46)58-20(14-42)26-25(47)27(33(54)59-26)60-61(55,56)57/h15-20,23-24,26,41-44,47H,3-14,34-35H2,1-2H3,(H,36,45)(H,37,50)(H,38,48)(H,39,49)(H,40,51)(H,52,53)(H2,55,56,57)
• InChIKey: HGKSROKAVXWBJN-UHFFFAOYSA-N
• XLogP: -6.00
• TPSA: 455.35 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.81
LogP ≤ 5	-6.00
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

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 2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 54747990) is 2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is CC(O)C(NC(=O)C(CCCCN)NC(=O)CCC(=O)OC(CO)C1OC(=O)C(OP(=O)(O)O)=C1O)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)C(C)O.

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

The InChIKey is HGKSROKAVXWBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N7O20P/c1-15(43)23(30(50)37-18(8-4-6-12-35)28(48)38-19(13-41)32(52)53)40-31(51)24(16(2)44)39-29(49)17(7-3-5-11-34)36-21(45)9-10-22(46)58-20(14-42)26-25(47)27(33(54)59-26)60-61(55,56)57/h15-20,23-24,26,41-44,47H,3-14,34-35H2,1-2H3,(H,36,45)(H,37,50)(H,38,48)(H,39,49)(H,40,51)(H,52,53)(H2,55,56,57).

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

2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 901.81 g/mol, XLogP of -6.00, 29 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 54747990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).