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

C45H56N10O16 — CID 146417141

IUPAC6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide
SMILESCC(=O)c1ccc(C(=O)NCCCN(C(=O)c2cccc(=O)n2O)C(CCCN(CCCNC(=O)c2ccc(C(=O)C(C)C)n(O)c2=O)C(=O)c2cccc(=O)n2O)C(=O)NCCOCCN)c(=O)n1O
InChIInChI=1S/C45H56N10O16/c1-27(2)38(59)32-17-15-30(43(64)55(32)70)40(61)47-19-7-23-50(44(65)34-9-4-12-36(57)52(34)67)22-6-11-33(41(62)49-21-26-71-25-18-46)51(45(66)35-10-5-13-37(58)53(35)68)24-8-20-48-39(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,47,61)(H,48,60)(H,49,62)
InChIKeyJEKOLHXOWOIJGX-UHFFFAOYSA-N
MW993.00 g/mol
LogP-1.21
Rot. Bonds26

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

6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide (PubChem CID 146417141) has the molecular formula C45H56N10O16 and a molecular weight of 993.00 g/mol. Its IUPAC name is 6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide
PubChem CID146417141
Molecular FormulaC45H56N10O16
Molecular Weight993.00 g/mol
Exact Mass992.39
IUPAC Name6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide
SMILESCC(=O)c1ccc(C(=O)NCCCN(C(=O)c2cccc(=O)n2O)C(CCCN(CCCNC(=O)c2ccc(C(=O)C(C)C)n(O)c2=O)C(=O)c2cccc(=O)n2O)C(=O)NCCOCCN)c(=O)n1O
InChIInChI=1S/C45H56N10O16/c1-27(2)38(59)32-17-15-30(43(64)55(32)70)40(61)47-19-7-23-50(44(65)34-9-4-12-36(57)52(34)67)22-6-11-33(41(62)49-21-26-71-25-18-46)51(45(66)35-10-5-13-37(58)53(35)68)24-8-20-48-39(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,47,61)(H,48,60)(H,49,62)
InChIKeyJEKOLHXOWOIJGX-UHFFFAOYSA-N
XLogP-1.21
TPSA366.23 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.00
LogP ≤ 5-1.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide?
The IUPAC name of 6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide (CID 146417141) is 6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide?
The canonical SMILES for 6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide is CC(=O)c1ccc(C(=O)NCCCN(C(=O)c2cccc(=O)n2O)C(CCCN(CCCNC(=O)c2ccc(C(=O)C(C)C)n(O)c2=O)C(=O)c2cccc(=O)n2O)C(=O)NCCOCCN)c(=O)n1O.
What is the InChIKey of 6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide?
The InChIKey is JEKOLHXOWOIJGX-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)47-19-7-23-50(44(65)34-9-4-12-36(57)52(34)67)22-6-11-33(41(62)49-21-26-71-25-18-46)51(45(66)35-10-5-13-37(58)53(35)68)24-8-20-48-39(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,47,61)(H,48,60)(H,49,62).
What are the key properties of 6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide?
6-acetyl-N-[3-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(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-[[1-[2-(2-aminoethoxy)ethylamino]-5-[3-[[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-carbonyl]amino]propyl-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-1-oxopentan-2-yl]-(1-hydroxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 146417141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).