6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

C48H91N10O13P — CID 54748036

About 6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (PubChem CID 54748036) has the molecular formula C48H91N10O13P and a molecular weight of 1047.29 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• PubChem CID: 54748036
• Molecular Formula: C48H91N10O13P
• Molecular Weight: 1047.29 g/mol
• Exact Mass: 1046.65
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• SMILES: CCCCCCCCCCCCCCCCOCC(OC(=O)CCC(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)O)C1OC(=O)C(OP(=O)(N(C)C)N(C)C)=C1O
• InChI: InChI=1S/C48H91N10O13P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33-68-34-38(42-41(61)43(47(66)70-42)71-72(67,57(2)3)58(4)5)69-40(60)29-28-39(59)54-35(25-19-21-30-49)44(62)55-36(27-24-32-53-48(51)52)45(63)56-37(46(64)65)26-20-22-31-50/h35-38,42,61H,6-34,49-50H2,1-5H3,(H,54,59)(H,55,62)(H,56,63)(H,64,65)(H4,51,52,53)
• InChIKey: GXLMBYZFSWYHIR-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 355.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 44
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.29
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (CID 54748036) is 6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCCOCC(OC(=O)CCC(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)O)C1OC(=O)C(OP(=O)(N(C)C)N(C)C)=C1O.

What is the InChIKey of 6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The InChIKey is GXLMBYZFSWYHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91N10O13P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33-68-34-38(42-41(61)43(47(66)70-42)71-72(67,57(2)3)58(4)5)69-40(60)29-28-39(59)54-35(25-19-21-30-49)44(62)55-36(27-24-32-53-48(51)52)45(63)56-37(46(64)65)26-20-22-31-50/h35-38,42,61H,6-34,49-50H2,1-5H3,(H,54,59)(H,55,62)(H,56,63)(H,64,65)(H4,51,52,53).

What are the key properties of 6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid has a molecular weight of 1047.29 g/mol, XLogP of 3.97, 44 rotatable bonds, 9 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-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 54748036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).