N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide

C39H52N10O11 — CID 130309341

IUPACN-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
SMILESCN1C=CC(C(=O)NCCN(CCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)=C(O)C1
InChIInChI=1S/C39H52N10O11/c1-44-16-6-25(29(50)24-44)33(54)40-10-20-48(21-11-41-34(55)26-7-17-45(2)37(58)30(26)51)14-5-15-49(22-12-42-35(56)27-8-18-46(3)38(59)31(27)52)23-13-43-36(57)28-9-19-47(4)39(60)32(28)53/h6-9,16-19,50-53H,5,10-15,20-24H2,1-4H3,(H,40,54)(H,41,55)(H,42,56)(H,43,57)
InChIKeyKDSDEAQILZXPQY-UHFFFAOYSA-N
MW836.90 g/mol
LogP-2.13
Rot. Bonds20

About N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide

N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide (PubChem CID 130309341) has the molecular formula C39H52N10O11 and a molecular weight of 836.90 g/mol. Its IUPAC name is N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
PubChem CID130309341
Molecular FormulaC39H52N10O11
Molecular Weight836.90 g/mol
Exact Mass836.38
IUPAC NameN-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
SMILESCN1C=CC(C(=O)NCCN(CCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)=C(O)C1
InChIInChI=1S/C39H52N10O11/c1-44-16-6-25(29(50)24-44)33(54)40-10-20-48(21-11-41-34(55)26-7-17-45(2)37(58)30(26)51)14-5-15-49(22-12-42-35(56)27-8-18-46(3)38(59)31(27)52)23-13-43-36(57)28-9-19-47(4)39(60)32(28)53/h6-9,16-19,50-53H,5,10-15,20-24H2,1-4H3,(H,40,54)(H,41,55)(H,42,56)(H,43,57)
InChIKeyKDSDEAQILZXPQY-UHFFFAOYSA-N
XLogP-2.13
TPSA273.04 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.90
LogP ≤ 5-2.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
The IUPAC name of N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide (CID 130309341) is N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide.
What is the SMILES notation for N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
The canonical SMILES for N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide is CN1C=CC(C(=O)NCCN(CCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)=C(O)C1.
What is the InChIKey of N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
The InChIKey is KDSDEAQILZXPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N10O11/c1-44-16-6-25(29(50)24-44)33(54)40-10-20-48(21-11-41-34(55)26-7-17-45(2)37(58)30(26)51)14-5-15-49(22-12-42-35(56)27-8-18-46(3)38(59)31(27)52)23-13-43-36(57)28-9-19-47(4)39(60)32(28)53/h6-9,16-19,50-53H,5,10-15,20-24H2,1-4H3,(H,40,54)(H,41,55)(H,42,56)(H,43,57).
What are the key properties of N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide has a molecular weight of 836.90 g/mol, XLogP of -2.13, 20 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 130309341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).