4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C29H40N4O10 — CID 171575548

IUPAC4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)CCc1cc(CN2CCOCCOCCC(Nc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1
InChIInChI=1S/C29H40N4O10/c34-27(35)5-4-21-18-23(30-25(19-21)29(38)39)20-33-8-12-42-16-14-40-10-6-22(7-11-41-15-17-43-13-9-33)31-26-3-1-2-24(32-26)28(36)37/h1-3,18-19,22H,4-17,20H2,(H,31,32)(H,34,35)(H,36,37)(H,38,39)
InChIKeyMOKCBYDQSQFIKK-UHFFFAOYSA-N
MW604.66 g/mol
LogP2.03
Rot. Bonds9

About 4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 171575548) has the molecular formula C29H40N4O10 and a molecular weight of 604.66 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
PubChem CID171575548
Molecular FormulaC29H40N4O10
Molecular Weight604.66 g/mol
Exact Mass604.27
IUPAC Name4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)CCc1cc(CN2CCOCCOCCC(Nc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1
InChIInChI=1S/C29H40N4O10/c34-27(35)5-4-21-18-23(30-25(19-21)29(38)39)20-33-8-12-42-16-14-40-10-6-22(7-11-41-15-17-43-13-9-33)31-26-3-1-2-24(32-26)28(36)37/h1-3,18-19,22H,4-17,20H2,(H,31,32)(H,34,35)(H,36,37)(H,38,39)
InChIKeyMOKCBYDQSQFIKK-UHFFFAOYSA-N
XLogP2.03
TPSA189.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 171575548) is 4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is O=C(O)CCc1cc(CN2CCOCCOCCC(Nc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1.
What is the InChIKey of 4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is MOKCBYDQSQFIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O10/c34-27(35)5-4-21-18-23(30-25(19-21)29(38)39)20-33-8-12-42-16-14-40-10-6-22(7-11-41-15-17-43-13-9-33)31-26-3-1-2-24(32-26)28(36)37/h1-3,18-19,22H,4-17,20H2,(H,31,32)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?
4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 604.66 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-6-[[16-[(6-carboxy-2-pyridinyl)amino]-1,4,10,13-tetraoxa-7-azacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171575548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).