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

C40H53N11O12 — CID 54738028

IUPACN-[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
SMILESCn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CC(CCN)N(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O
InChIInChI=1S/C40H53N11O12/c1-46-15-6-25(29(52)37(46)60)33(56)42-11-19-50(20-12-43-34(57)26-7-16-47(2)38(61)30(26)53)23-24(5-10-41)51(21-13-44-35(58)27-8-17-48(3)39(62)31(27)54)22-14-45-36(59)28-9-18-49(4)40(63)32(28)55/h6-9,15-18,24,52-55H,5,10-14,19-23,41H2,1-4H3,(H,42,56)(H,43,57)(H,44,58)(H,45,59)
InChIKeySXRGHAJVHQJANN-UHFFFAOYSA-N
MW879.93 g/mol
LogP-3.36
Rot. Bonds21

About 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

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 (PubChem CID 54738028) has the molecular formula C40H53N11O12 and a molecular weight of 879.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID54738028
Molecular FormulaC40H53N11O12
Molecular Weight879.93 g/mol
Exact Mass879.39
IUPAC NameN-[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
SMILESCn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CC(CCN)N(CCNC(=O)c2ccn(C)c(=O)c2O)CCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O
InChIInChI=1S/C40H53N11O12/c1-46-15-6-25(29(52)37(46)60)33(56)42-11-19-50(20-12-43-34(57)26-7-16-47(2)38(61)30(26)53)23-24(5-10-41)51(21-13-44-35(58)27-8-17-48(3)39(62)31(27)54)22-14-45-36(59)28-9-18-49(4)40(63)32(28)55/h6-9,15-18,24,52-55H,5,10-14,19-23,41H2,1-4H3,(H,42,56)(H,43,57)(H,44,58)(H,45,59)
InChIKeySXRGHAJVHQJANN-UHFFFAOYSA-N
XLogP-3.36
TPSA317.82 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.93
LogP ≤ 5-3.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CC(CCN)N(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-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?
The InChIKey is SXRGHAJVHQJANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N11O12/c1-46-15-6-25(29(52)37(46)60)33(56)42-11-19-50(20-12-43-34(57)26-7-16-47(2)38(61)30(26)53)23-24(5-10-41)51(21-13-44-35(58)27-8-17-48(3)39(62)31(27)54)22-14-45-36(59)28-9-18-49(4)40(63)32(28)55/h6-9,15-18,24,52-55H,5,10-14,19-23,41H2,1-4H3,(H,42,56)(H,43,57)(H,44,58)(H,45,59).
What are the key properties of 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?
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 has a molecular weight of 879.93 g/mol, XLogP of -3.36, 21 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54738028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).