6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide

C45H56N10O16 — CID 138492932

About 6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide

6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide (PubChem CID 138492932) has the molecular formula C45H56N10O16 and a molecular weight of 993.00 g/mol. Its IUPAC name is 6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide
• PubChem CID: 138492932
• Molecular Formula: C45H56N10O16
• Molecular Weight: 993.00 g/mol
• Exact Mass: 992.39
• IUPAC Name: 6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide
• SMILES: CC(=O)c1ccc(C(=O)NCCCN(CCCC(C(=O)NCCOCCN)N(CCCNC(=O)c2ccc(C(=O)C(C)C)n(O)c2=O)C(=O)c2cccc(=O)n2O)C(=O)c2cccc(=O)n2O)c(=O)n1O
• InChI: InChI=1S/C45H56N10O16/c1-27(2)38(59)32-17-15-30(43(64)55(32)70)40(61)48-20-8-24-51(45(66)35-10-5-13-37(58)53(35)68)33(41(62)49-21-26-71-25-18-46)11-6-22-50(44(65)34-9-4-12-36(57)52(34)67)23-7-19-47-39(60)29-14-16-31(28(3)56)54(69)42(29)63/h4-5,9-10,12-17,27,33,67-70H,6-8,11,18-26,46H2,1-3H3,(H,47,60)(H,48,61)(H,49,62)
• InChIKey: OINLOOWSZYOUHD-UHFFFAOYSA-N
• XLogP: -1.21
• TPSA: 366.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.00
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide?

The IUPAC name of 6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide (CID 138492932) is 6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide?

The canonical SMILES for 6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide is CC(=O)c1ccc(C(=O)NCCCN(CCCC(C(=O)NCCOCCN)N(CCCNC(=O)c2ccc(C(=O)C(C)C)n(O)c2=O)C(=O)c2cccc(=O)n2O)C(=O)c2cccc(=O)n2O)c(=O)n1O.

What is the InChIKey of 6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide?

The InChIKey is OINLOOWSZYOUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N10O16/c1-27(2)38(59)32-17-15-30(43(64)55(32)70)40(61)48-20-8-24-51(45(66)35-10-5-13-37(58)53(35)68)33(41(62)49-21-26-71-25-18-46)11-6-22-50(44(65)34-9-4-12-36(57)52(34)67)23-7-19-47-39(60)29-14-16-31(28(3)56)54(69)42(29)63/h4-5,9-10,12-17,27,33,67-70H,6-8,11,18-26,46H2,1-3H3,(H,47,60)(H,48,61)(H,49,62).

What are the key properties of 6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide?

6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide has a molecular weight of 993.00 g/mol, XLogP of -1.21, 26 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-5-oxopentyl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 138492932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).