6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate

C78H84N10O8 — CID 158339020

IUPAC6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(CCN(Cc2ccccc2)Cc2cccc(C(=O)OC)n2)Cc2ccccc2)n1.O=C(O)c1cccc(CN(CCN(Cc2ccccc2)Cc2cccc(C(=O)O)n2)Cc2ccccc2)n1.c1ccc(CNCCNCc2ccccc2)cc1
InChIInChI=1S/C32H34N4O4.C30H30N4O4.C16H20N2/c1-39-31(37)29-17-9-15-27(33-29)23-35(21-25-11-5-3-6-12-25)19-20-36(22-26-13-7-4-8-14-26)24-28-16-10-18-30(34-28)32(38)40-2;35-29(36)27-15-7-13-25(31-27)21-33(19-23-9-3-1-4-10-23)17-18-34(20-24-11-5-2-6-12-24)22-26-14-8-16-28(32-26)30(37)38;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h3-18H,19-24H2,1-2H3;1-16H,17-22H2,(H,35,36)(H,37,38);1-10,17-18H,11-14H2
InChIKeyGQXYKCZLVPWYSC-UHFFFAOYSA-N
MW1289.59 g/mol
LogP11.90
Rot. Bonds33

About 6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate

6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 158339020) has the molecular formula C78H84N10O8 and a molecular weight of 1289.59 g/mol. Its IUPAC name is 6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
PubChem CID158339020
Molecular FormulaC78H84N10O8
Molecular Weight1289.59 g/mol
Exact Mass1288.65
IUPAC Name6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(CCN(Cc2ccccc2)Cc2cccc(C(=O)OC)n2)Cc2ccccc2)n1.O=C(O)c1cccc(CN(CCN(Cc2ccccc2)Cc2cccc(C(=O)O)n2)Cc2ccccc2)n1.c1ccc(CNCCNCc2ccccc2)cc1
InChIInChI=1S/C32H34N4O4.C30H30N4O4.C16H20N2/c1-39-31(37)29-17-9-15-27(33-29)23-35(21-25-11-5-3-6-12-25)19-20-36(22-26-13-7-4-8-14-26)24-28-16-10-18-30(34-28)32(38)40-2;35-29(36)27-15-7-13-25(31-27)21-33(19-23-9-3-1-4-10-23)17-18-34(20-24-11-5-2-6-12-24)22-26-14-8-16-28(32-26)30(37)38;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h3-18H,19-24H2,1-2H3;1-16H,17-22H2,(H,35,36)(H,37,38);1-10,17-18H,11-14H2
InChIKeyGQXYKCZLVPWYSC-UHFFFAOYSA-N
XLogP11.90
TPSA215.78 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.59
LogP ≤ 511.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate with MolForge

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Related Compounds

Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
CID 139213299
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);europium
CID 139213314
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);terbium
CID 139213329
Dysprosium;tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid)
CID 139213344
CID 157458292
CID 157458292
Trisodium;[6-[(4-aminophenyl)-[16-[[6-(oxomethyl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methanone;methane;methyl 6-[[16-[(4-aminophenyl)-(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate;trifluoromethanesulfonate;dihydroxide
CID 168389908
(5S,15S)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
CID 11114449
Methyl 4-[[6,14,17-tris[(4-methoxycarbonylphenyl)methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]methyl]benzoate
CID 101543007
Propane-1,3-diaminium-pyridine-2,6-dicarboxylate-pyridine-2,6-dicarboxylic acid-water (2/2/2/5)
CID 139069213
Propane-1,3-diaminium-2-carboxypyridine-6-carboxylate-pyridine-2,6-dicarboxylic acid-water (1/2/2/8)
CID 139073931
Dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate
CID 139147934
Tris(4-(4-acetamidophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213294

Frequently Asked Questions

What is the IUPAC name of 6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of 6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate (CID 158339020) is 6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for 6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for 6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN(CCN(Cc2ccccc2)Cc2cccc(C(=O)OC)n2)Cc2ccccc2)n1.O=C(O)c1cccc(CN(CCN(Cc2ccccc2)Cc2cccc(C(=O)O)n2)Cc2ccccc2)n1.c1ccc(CNCCNCc2ccccc2)cc1.
What is the InChIKey of 6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is GQXYKCZLVPWYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4.C30H30N4O4.C16H20N2/c1-39-31(37)29-17-9-15-27(33-29)23-35(21-25-11-5-3-6-12-25)19-20-36(22-26-13-7-4-8-14-26)24-28-16-10-18-30(34-28)32(38)40-2;35-29(36)27-15-7-13-25(31-27)21-33(19-23-9-3-1-4-10-23)17-18-34(20-24-11-5-2-6-12-24)22-26-14-8-16-28(32-26)30(37)38;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h3-18H,19-24H2,1-2H3;1-16H,17-22H2,(H,35,36)(H,37,38);1-10,17-18H,11-14H2.
What are the key properties of 6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 1289.59 g/mol, XLogP of 11.90, 33 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[benzyl-[2-[benzyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;N,N'-dibenzylethane-1,2-diamine;methyl 6-[[benzyl-[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 158339020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).