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

C43H56N10O14 — CID 121449708

IUPACN-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
SMILESCn1ccc(C(=O)NCCCN(CCCC(C(=O)NCCOCCN)N(CCCNC(=O)c2ccn(C)c(=O)c2O)C(=O)c2ccn(C)c(=O)c2O)C(=O)c2ccn(C)c(=O)c2O)c(O)c1=O
InChIInChI=1S/C43H56N10O14/c1-48-20-9-26(31(54)40(48)63)35(58)45-14-6-18-52(38(61)28-11-22-50(3)42(65)33(28)56)17-5-8-30(37(60)47-16-25-67-24-13-44)53(39(62)29-12-23-51(4)43(66)34(29)57)19-7-15-46-36(59)27-10-21-49(2)41(64)32(27)55/h9-12,20-23,30,54-57H,5-8,13-19,24-25,44H2,1-4H3,(H,45,58)(H,46,59)(H,47,60)
InChIKeyIIYOPHOKZFRUEZ-UHFFFAOYSA-N
MW936.98 g/mol
LogP-2.23
Rot. Bonds23

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

N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide (PubChem CID 121449708) has the molecular formula C43H56N10O14 and a molecular weight of 936.98 g/mol. Its IUPAC name is N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
PubChem CID121449708
Molecular FormulaC43H56N10O14
Molecular Weight936.98 g/mol
Exact Mass936.40
IUPAC NameN-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
SMILESCn1ccc(C(=O)NCCCN(CCCC(C(=O)NCCOCCN)N(CCCNC(=O)c2ccn(C)c(=O)c2O)C(=O)c2ccn(C)c(=O)c2O)C(=O)c2ccn(C)c(=O)c2O)c(O)c1=O
InChIInChI=1S/C43H56N10O14/c1-48-20-9-26(31(54)40(48)63)35(58)45-14-6-18-52(38(61)28-11-22-50(3)42(65)33(28)56)17-5-8-30(37(60)47-16-25-67-24-13-44)53(39(62)29-12-23-51(4)43(66)34(29)57)19-7-15-46-36(59)27-10-21-49(2)41(64)32(27)55/h9-12,20-23,30,54-57H,5-8,13-19,24-25,44H2,1-4H3,(H,45,58)(H,46,59)(H,47,60)
InChIKeyIIYOPHOKZFRUEZ-UHFFFAOYSA-N
XLogP-2.23
TPSA332.09 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.98
LogP ≤ 5-2.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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

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Related Compounds

N-[2-[[4-amino-2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]butyl]-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
CID 54738028
6-[bis(2-{[3-Hydroxy-1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl]amino}ethyl)amino]-5-{[3-hydroxy-1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl]amino}hexylamine
CID 69382008
5-[bis(2-{[3-Hydroxy-1-(2-methoxyethyl)-2-oxo-1,2-dihydropyridine-4-carbonyl]amino}ethyl)carbamoyl]-5-{[3-hydroxy-1-(2-methoxyethyl)-2-oxo-1,2-dihydropyridine-4-carbonyl]amino}pentylamine
CID 69382371
carbonic acid;3-hydroxy-N-[2-[2-[[3-hydroxy-1-(2-methoxyethyl)-2-oxopyridine-4-carbonyl]amino]ethyl-[2-[[3-hydroxy-1-(2-methoxyethyl)-2-oxopyridine-4-carbonyl]amino]pentyl]amino]ethyl]-1-(2-methoxyethyl)-2-oxopyridine-4-carboxamide
CID 69383002
3-hydroxy-N-[2-[2-[[3-hydroxy-1-(2-methoxyethyl)-2-oxopyridine-4-carbonyl]amino]ethyl-[2-[[3-hydroxy-1-(2-methoxyethyl)-2-oxopyridine-4-carbonyl]amino]pentyl]amino]ethyl]-1-(2-methoxyethyl)-2-oxopyridine-4-carboxamide
CID 69383003
3-hydroxy-N-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]-6-(methylamino)hexyl]amino]ethyl]amino]ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 88909849
N-[2-[2-[[6-amino-2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexyl]-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
CID 89696138
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
tert-butyl N-[2-[2-[2,5-bis[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-butoxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]pentanoylamino]ethoxy]ethyl]carbamate
CID 121449706
4-(4-Aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone
CID 122450563
4-(4-Aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone
CID 122458857
3-hydroxy-N-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxohexyl]amino]propyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 132241740

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
The IUPAC name of N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide (CID 121449708) is N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
The canonical SMILES for N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide is Cn1ccc(C(=O)NCCCN(CCCC(C(=O)NCCOCCN)N(CCCNC(=O)c2ccn(C)c(=O)c2O)C(=O)c2ccn(C)c(=O)c2O)C(=O)c2ccn(C)c(=O)c2O)c(O)c1=O.
What is the InChIKey of N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
The InChIKey is IIYOPHOKZFRUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N10O14/c1-48-20-9-26(31(54)40(48)63)35(58)45-14-6-18-52(38(61)28-11-22-50(3)42(65)33(28)56)17-5-8-30(37(60)47-16-25-67-24-13-44)53(39(62)29-12-23-51(4)43(66)34(29)57)19-7-15-46-36(59)27-10-21-49(2)41(64)32(27)55/h9-12,20-23,30,54-57H,5-8,13-19,24-25,44H2,1-4H3,(H,45,58)(H,46,59)(H,47,60).
What are the key properties of N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide has a molecular weight of 936.98 g/mol, XLogP of -2.23, 23 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[2-(2-aminoethoxy)ethylamino]-4-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]-5-oxopentyl]-(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 121449708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).