4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid

C42H36N10O12 — CID 134541196

IUPAC4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cncc(N(CCN(CCN(c2cncc(C(=O)O)c2)c2ccnc(C(=O)O)c2)c2cncc(C(=O)O)c2)CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)c1
InChIInChI=1S/C42H36N10O12/c53-37(54)25-9-31(20-43-15-25)49(5-7-51(30-1-2-48-36(14-30)42(63)64)33-11-27(39(57)58)17-45-22-33)3-4-50(32-10-26(38(55)56)16-44-21-32)6-8-52(34-12-28(40(59)60)18-46-23-34)35-13-29(41(61)62)19-47-24-35/h1-2,9-24H,3-8H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyZKDBHIVBFIDPOA-UHFFFAOYSA-N
MW872.81 g/mol
LogP4.24
Rot. Bonds21

About 4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid

4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid (PubChem CID 134541196) has the molecular formula C42H36N10O12 and a molecular weight of 872.81 g/mol. Its IUPAC name is 4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid
PubChem CID134541196
Molecular FormulaC42H36N10O12
Molecular Weight872.81 g/mol
Exact Mass872.25
IUPAC Name4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cncc(N(CCN(CCN(c2cncc(C(=O)O)c2)c2ccnc(C(=O)O)c2)c2cncc(C(=O)O)c2)CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)c1
InChIInChI=1S/C42H36N10O12/c53-37(54)25-9-31(20-43-15-25)49(5-7-51(30-1-2-48-36(14-30)42(63)64)33-11-27(39(57)58)17-45-22-33)3-4-50(32-10-26(38(55)56)16-44-21-32)6-8-52(34-12-28(40(59)60)18-46-23-34)35-13-29(41(61)62)19-47-24-35/h1-2,9-24H,3-8H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyZKDBHIVBFIDPOA-UHFFFAOYSA-N
XLogP4.24
TPSA314.10 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.81
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

4-[butyl(2-hydroxyethyl)amino]pyridine-2-carboxylic acid
CID 54948033
4-[ethyl(2,2,2-trifluoroethyl)amino]pyridine-2-carboxylic acid
CID 55009203
4-[ethyl(pyridin-4-ylmethyl)amino]pyridine-2-carboxylic acid
CID 61449371
hydrazine;pyridine-2,4-dicarboxylic acid
CID 71369189
pyridine;pyridine-2,4-dicarboxylic acid
CID 159305579
lithium;hydride;methanone;pyridine-2,4-dicarboxylic acid;rhodium
CID 175056522
4-[methyl(methylsulfonyl)amino]pyridine-2-carboxylic acid
CID 2052732
pyridine-3,5-dicarboxylic acid;hydrochloride
CID 66910809
pyridine-3,5-dicarboxylic acid;dihydrobromide
CID 139466512
4-pyrimidin-5-ylpyridine-2-carboxylic acid
CID 130927347
4-[cyclopropyl(2-methoxyethyl)amino]pyridine-2-carboxylic acid
CID 61452485
2-[(2-carbamoyl-4-pyridinyl)-propylamino]acetic acid
CID 61007224

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid (CID 134541196) is 4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid is O=C(O)c1cncc(N(CCN(CCN(c2cncc(C(=O)O)c2)c2ccnc(C(=O)O)c2)c2cncc(C(=O)O)c2)CCN(c2cncc(C(=O)O)c2)c2cncc(C(=O)O)c2)c1.
What is the InChIKey of 4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid?
The InChIKey is ZKDBHIVBFIDPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N10O12/c53-37(54)25-9-31(20-43-15-25)49(5-7-51(30-1-2-48-36(14-30)42(63)64)33-11-27(39(57)58)17-45-22-33)3-4-50(32-10-26(38(55)56)16-44-21-32)6-8-52(34-12-28(40(59)60)18-46-23-34)35-13-29(41(61)62)19-47-24-35/h1-2,9-24H,3-8H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64).
What are the key properties of 4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid?
4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid has a molecular weight of 872.81 g/mol, XLogP of 4.24, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 134541196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).