6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid

C38H40N10O12 — CID 149019627

IUPAC6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)NCCN(CCNC(=O)c2cccc(C(=O)O)n2)CCN(CCNC(=O)c2cccc(C(=O)O)n2)CCNC(=O)c2cccc(C(=O)O)n2)n1
InChIInChI=1S/C38H40N10O12/c49-31(23-5-1-9-27(43-23)35(53)54)39-13-17-47(18-14-40-32(50)24-6-2-10-28(44-24)36(55)56)21-22-48(19-15-41-33(51)25-7-3-11-29(45-25)37(57)58)20-16-42-34(52)26-8-4-12-30(46-26)38(59)60/h1-12H,13-22H2,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyQDFGCKLGVGANOZ-UHFFFAOYSA-N
MW828.80 g/mol
LogP-0.32
Rot. Bonds23

About 6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid

6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 149019627) has the molecular formula C38H40N10O12 and a molecular weight of 828.80 g/mol. Its IUPAC name is 6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID149019627
Molecular FormulaC38H40N10O12
Molecular Weight828.80 g/mol
Exact Mass828.28
IUPAC Name6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)NCCN(CCNC(=O)c2cccc(C(=O)O)n2)CCN(CCNC(=O)c2cccc(C(=O)O)n2)CCNC(=O)c2cccc(C(=O)O)n2)n1
InChIInChI=1S/C38H40N10O12/c49-31(23-5-1-9-27(43-23)35(53)54)39-13-17-47(18-14-40-32(50)24-6-2-10-28(44-24)36(55)56)21-22-48(19-15-41-33(51)25-7-3-11-29(45-25)37(57)58)20-16-42-34(52)26-8-4-12-30(46-26)38(59)60/h1-12H,13-22H2,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyQDFGCKLGVGANOZ-UHFFFAOYSA-N
XLogP-0.32
TPSA323.64 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.80
LogP ≤ 5-0.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid (CID 149019627) is 6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C(=O)NCCN(CCNC(=O)c2cccc(C(=O)O)n2)CCN(CCNC(=O)c2cccc(C(=O)O)n2)CCNC(=O)c2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is QDFGCKLGVGANOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N10O12/c49-31(23-5-1-9-27(43-23)35(53)54)39-13-17-47(18-14-40-32(50)24-6-2-10-28(44-24)36(55)56)21-22-48(19-15-41-33(51)25-7-3-11-29(45-25)37(57)58)20-16-42-34(52)26-8-4-12-30(46-26)38(59)60/h1-12H,13-22H2,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?
6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 828.80 g/mol, XLogP of -0.32, 23 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[bis[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethyl-[2-[(6-carboxypyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 149019627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).