N-[2-[2-[bis[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

C38H48N10O12 — CID 54705565

IUPACN-[2-[2-[bis[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
SMILESCn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O
InChIInChI=1S/C38H48N10O12/c1-43-13-5-23(27(49)35(43)57)31(53)39-9-17-47(18-10-40-32(54)24-6-14-44(2)36(58)28(24)50)21-22-48(19-11-41-33(55)25-7-15-45(3)37(59)29(25)51)20-12-42-34(56)26-8-16-46(4)38(60)30(26)52/h5-8,13-16,49-52H,9-12,17-22H2,1-4H3,(H,39,53)(H,40,54)(H,41,55)(H,42,56)
InChIKeySLSIQJHAQGVZHP-UHFFFAOYSA-N
MW836.86 g/mol
LogP-3.07
Rot. Bonds19

About N-[2-[2-[bis[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

N-[2-[2-[bis[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 (PubChem CID 54705565) has the molecular formula C38H48N10O12 and a molecular weight of 836.86 g/mol. Its IUPAC name is N-[2-[2-[bis[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.

Molecular Properties

Compound NameN-[2-[2-[bis[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
PubChem CID54705565
Molecular FormulaC38H48N10O12
Molecular Weight836.86 g/mol
Exact Mass836.35
IUPAC NameN-[2-[2-[bis[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
SMILESCn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O
InChIInChI=1S/C38H48N10O12/c1-43-13-5-23(27(49)35(43)57)31(53)39-9-17-47(18-10-40-32(54)24-6-14-44(2)36(58)28(24)50)21-22-48(19-11-41-33(55)25-7-15-45(3)37(59)29(25)51)20-12-42-34(56)26-8-16-46(4)38(60)30(26)52/h5-8,13-16,49-52H,9-12,17-22H2,1-4H3,(H,39,53)(H,40,54)(H,41,55)(H,42,56)
InChIKeySLSIQJHAQGVZHP-UHFFFAOYSA-N
XLogP-3.07
TPSA291.80 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.86
LogP ≤ 5-3.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze N-[2-[2-[bis[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[bis[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?
The IUPAC name of N-[2-[2-[bis[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 54705565) is N-[2-[2-[bis[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.
What is the SMILES notation for N-[2-[2-[bis[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?
The canonical SMILES for N-[2-[2-[bis[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 is Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CCN(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-[2-[bis[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?
The InChIKey is SLSIQJHAQGVZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N10O12/c1-43-13-5-23(27(49)35(43)57)31(53)39-9-17-47(18-10-40-32(54)24-6-14-44(2)36(58)28(24)50)21-22-48(19-11-41-33(55)25-7-15-45(3)37(59)29(25)51)20-12-42-34(56)26-8-16-46(4)38(60)30(26)52/h5-8,13-16,49-52H,9-12,17-22H2,1-4H3,(H,39,53)(H,40,54)(H,41,55)(H,42,56).
What are the key properties of N-[2-[2-[bis[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?
N-[2-[2-[bis[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 has a molecular weight of 836.86 g/mol, XLogP of -3.07, 19 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[bis[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 is sourced from PubChem (CID 54705565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).