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

C42H36N10O12 — CID 148842457

IUPAC5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N(CCN(CCN(c2cncc(C(=O)O)c2)c2cncc(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)25-7-31(19-43-13-25)49(3-5-51(33-9-27(39(57)58)15-45-21-33)34-10-28(40(59)60)16-46-22-34)1-2-50(32-8-26(38(55)56)14-44-20-32)4-6-52(35-11-29(41(61)62)17-47-23-35)36-12-30(42(63)64)18-48-24-36/h7-24H,1-6H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyOVURGFPDOAIRRI-UHFFFAOYSA-N
MW872.81 g/mol
LogP4.24
Rot. Bonds21

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

5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid (PubChem CID 148842457) has the molecular formula C42H36N10O12 and a molecular weight of 872.81 g/mol. Its IUPAC name is 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid
PubChem CID148842457
Molecular FormulaC42H36N10O12
Molecular Weight872.81 g/mol
Exact Mass872.25
IUPAC Name5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(N(CCN(CCN(c2cncc(C(=O)O)c2)c2cncc(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)25-7-31(19-43-13-25)49(3-5-51(33-9-27(39(57)58)15-45-21-33)34-10-28(40(59)60)16-46-22-34)1-2-50(32-8-26(38(55)56)14-44-20-32)4-6-52(35-11-29(41(61)62)17-47-23-35)36-12-30(42(63)64)18-48-24-36/h7-24H,1-6H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyOVURGFPDOAIRRI-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 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid (CID 148842457) is 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid is O=C(O)c1cncc(N(CCN(CCN(c2cncc(C(=O)O)c2)c2cncc(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 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid?
The InChIKey is OVURGFPDOAIRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N10O12/c53-37(54)25-7-31(19-43-13-25)49(3-5-51(33-9-27(39(57)58)15-45-21-33)34-10-28(40(59)60)16-46-22-34)1-2-50(32-8-26(38(55)56)14-44-20-32)4-6-52(35-11-29(41(61)62)17-47-23-35)36-12-30(42(63)64)18-48-24-36/h7-24H,1-6H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64).
What are the key properties of 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid?
5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-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 5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 148842457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).