N-[2-[4-[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

C40H52N10O12 — CID 54713411

IUPACN-[2-[4-[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
SMILESCn1ccc(C(=O)NCCN(CCCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O
InChIInChI=1S/C40H52N10O12/c1-45-17-7-25(29(51)37(45)59)33(55)41-11-21-49(22-12-42-34(56)26-8-18-46(2)38(60)30(26)52)15-5-6-16-50(23-13-43-35(57)27-9-19-47(3)39(61)31(27)53)24-14-44-36(58)28-10-20-48(4)40(62)32(28)54/h7-10,17-20,51-54H,5-6,11-16,21-24H2,1-4H3,(H,41,55)(H,42,56)(H,43,57)(H,44,58)
InChIKeyNUPQGBOAJJSQRR-UHFFFAOYSA-N
MW864.91 g/mol
LogP-2.29
Rot. Bonds21

About N-[2-[4-[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

N-[2-[4-[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 (PubChem CID 54713411) has the molecular formula C40H52N10O12 and a molecular weight of 864.91 g/mol. Its IUPAC name is N-[2-[4-[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.

Molecular Properties

Compound NameN-[2-[4-[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
PubChem CID54713411
Molecular FormulaC40H52N10O12
Molecular Weight864.91 g/mol
Exact Mass864.38
IUPAC NameN-[2-[4-[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
SMILESCn1ccc(C(=O)NCCN(CCCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O
InChIInChI=1S/C40H52N10O12/c1-45-17-7-25(29(51)37(45)59)33(55)41-11-21-49(22-12-42-34(56)26-8-18-46(2)38(60)30(26)52)15-5-6-16-50(23-13-43-35(57)27-9-19-47(3)39(61)31(27)53)24-14-44-36(58)28-10-20-48(4)40(62)32(28)54/h7-10,17-20,51-54H,5-6,11-16,21-24H2,1-4H3,(H,41,55)(H,42,56)(H,43,57)(H,44,58)
InChIKeyNUPQGBOAJJSQRR-UHFFFAOYSA-N
XLogP-2.29
TPSA291.80 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.91
LogP ≤ 5-2.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[2-[4-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[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?
The IUPAC name of N-[2-[4-[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 54713411) is N-[2-[4-[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.
What is the SMILES notation for N-[2-[4-[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?
The canonical SMILES for N-[2-[4-[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 is Cn1ccc(C(=O)NCCN(CCCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O.
What is the InChIKey of N-[2-[4-[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?
The InChIKey is NUPQGBOAJJSQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N10O12/c1-45-17-7-25(29(51)37(45)59)33(55)41-11-21-49(22-12-42-34(56)26-8-18-46(2)38(60)30(26)52)15-5-6-16-50(23-13-43-35(57)27-9-19-47(3)39(61)31(27)53)24-14-44-36(58)28-10-20-48(4)40(62)32(28)54/h7-10,17-20,51-54H,5-6,11-16,21-24H2,1-4H3,(H,41,55)(H,42,56)(H,43,57)(H,44,58).
What are the key properties of N-[2-[4-[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?
N-[2-[4-[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 has a molecular weight of 864.91 g/mol, XLogP of -2.29, 21 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[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 is sourced from PubChem (CID 54713411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).