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

C43H56N10O18 — CID 121449682

IUPACN-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCCN(CCCC(C(=O)NCCOCCN)N(CCCNC(=O)c2ccc(OC)c(=O)n2O)C(=O)c2ccc(OC)c(=O)n2O)C(=O)c2ccc(OC)c(=O)n2O)n(O)c1=O
InChIInChI=1S/C43H56N10O18/c1-67-31-13-9-27(50(63)40(31)59)36(55)45-18-6-22-48(38(57)29-11-15-33(69-3)42(61)52(29)65)21-5-8-26(35(54)47-20-25-71-24-17-44)49(39(58)30-12-16-34(70-4)43(62)53(30)66)23-7-19-46-37(56)28-10-14-32(68-2)41(60)51(28)64/h9-16,26,63-66H,5-8,17-25,44H2,1-4H3,(H,45,55)(H,46,56)(H,47,54)
InChIKeyZQOUCEBNNMINGC-UHFFFAOYSA-N
MW1000.97 g/mol
LogP-2.22
Rot. Bonds27

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

N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide (PubChem CID 121449682) has the molecular formula C43H56N10O18 and a molecular weight of 1000.97 g/mol. Its IUPAC name is N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide
PubChem CID121449682
Molecular FormulaC43H56N10O18
Molecular Weight1000.97 g/mol
Exact Mass1000.38
IUPAC NameN-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCCN(CCCC(C(=O)NCCOCCN)N(CCCNC(=O)c2ccc(OC)c(=O)n2O)C(=O)c2ccc(OC)c(=O)n2O)C(=O)c2ccc(OC)c(=O)n2O)n(O)c1=O
InChIInChI=1S/C43H56N10O18/c1-67-31-13-9-27(50(63)40(31)59)36(55)45-18-6-22-48(38(57)29-11-15-33(69-3)42(61)52(29)65)21-5-8-26(35(54)47-20-25-71-24-17-44)49(39(58)30-12-16-34(70-4)43(62)53(30)66)23-7-19-46-37(56)28-10-14-32(68-2)41(60)51(28)64/h9-16,26,63-66H,5-8,17-25,44H2,1-4H3,(H,45,55)(H,46,56)(H,47,54)
InChIKeyZQOUCEBNNMINGC-UHFFFAOYSA-N
XLogP-2.22
TPSA369.01 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.97
LogP ≤ 5-2.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide?
The IUPAC name of N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide (CID 121449682) is N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide?
The canonical SMILES for N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide is COc1ccc(C(=O)NCCCN(CCCC(C(=O)NCCOCCN)N(CCCNC(=O)c2ccc(OC)c(=O)n2O)C(=O)c2ccc(OC)c(=O)n2O)C(=O)c2ccc(OC)c(=O)n2O)n(O)c1=O.
What is the InChIKey of N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide?
The InChIKey is ZQOUCEBNNMINGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N10O18/c1-67-31-13-9-27(50(63)40(31)59)36(55)45-18-6-22-48(38(57)29-11-15-33(69-3)42(61)52(29)65)21-5-8-26(35(54)47-20-25-71-24-17-44)49(39(58)30-12-16-34(70-4)43(62)53(30)66)23-7-19-46-37(56)28-10-14-32(68-2)41(60)51(28)64/h9-16,26,63-66H,5-8,17-25,44H2,1-4H3,(H,45,55)(H,46,56)(H,47,54).
What are the key properties of N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide?
N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide has a molecular weight of 1000.97 g/mol, XLogP of -2.22, 27 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)-[3-[(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]amino]-5-oxopentyl]-(1-hydroxy-5-methoxy-6-oxopyridine-2-carbonyl)amino]propyl]-1-hydroxy-5-methoxy-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 121449682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).