6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate

C67H74N12O12 — CID 157307242

IUPAC6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[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)CCN(Cc2ccccc2)Cc2cccc(C(=O)OC)n2)n1.O=C(O)c1cccc(CNCCN(CCNCc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C42H46N6O6.C25H28N6O6/c1-52-40(49)37-20-10-17-34(43-37)29-46(23-25-47(27-32-13-6-4-7-14-32)30-35-18-11-21-38(44-35)41(50)53-2)24-26-48(28-33-15-8-5-9-16-33)31-36-19-12-22-39(45-36)42(51)54-3;32-23(33)20-7-1-4-17(28-20)14-26-10-12-31(16-19-6-3-9-22(30-19)25(36)37)13-11-27-15-18-5-2-8-21(29-18)24(34)35/h4-22H,23-31H2,1-3H3;1-9,26-27H,10-16H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyBCPXHZIBLZCHEG-UHFFFAOYSA-N
MW1239.40 g/mol
LogP6.79
Rot. Bonds34

About 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate

6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 157307242) has the molecular formula C67H74N12O12 and a molecular weight of 1239.40 g/mol. Its IUPAC name is 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
PubChem CID157307242
Molecular FormulaC67H74N12O12
Molecular Weight1239.40 g/mol
Exact Mass1238.55
IUPAC Name6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[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)CCN(Cc2ccccc2)Cc2cccc(C(=O)OC)n2)n1.O=C(O)c1cccc(CNCCN(CCNCc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C42H46N6O6.C25H28N6O6/c1-52-40(49)37-20-10-17-34(43-37)29-46(23-25-47(27-32-13-6-4-7-14-32)30-35-18-11-21-38(44-35)41(50)53-2)24-26-48(28-33-15-8-5-9-16-33)31-36-19-12-22-39(45-36)42(51)54-3;32-23(33)20-7-1-4-17(28-20)14-26-10-12-31(16-19-6-3-9-22(30-19)25(36)37)13-11-27-15-18-5-2-8-21(29-18)24(34)35/h4-22H,23-31H2,1-3H3;1-9,26-27H,10-16H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyBCPXHZIBLZCHEG-UHFFFAOYSA-N
XLogP6.79
TPSA305.16 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.40
LogP ≤ 56.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate with MolForge

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Related Compounds

6-[[4-[[6-(2-aminoethylcarbamoyl)-4-methyl-2-pyridinyl]methyl]-7-[(6-carboxylato-4-methyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylpyridine-2-carboxylate;ditert-butyl 7-[[4-methyl-6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate;dysprosium(3+);ethyl 6-[[4-[(6-ethoxycarbonyl-4-methyl-2-pyridinyl)methyl]-7-[[4-methyl-6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylpyridine-2-carboxylate;4-methyl-6-(1,4,7-triazonan-1-ylmethyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyridine-2-carboxamide;1,4,7-triazonane
CID 157854756
benzyl (2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-(6-methoxycarbonylpyridine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;6-methoxycarbonylpyridine-2-carboxylic acid;methyl (4S,7S)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate
CID 161556637
benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;6-methoxycarbonylpyridine-2-carboxylic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate
CID 162083866
benzyl (2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;6-methoxycarbonylpyridine-2-carboxylic acid;methyl (4S,7S)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate
CID 162083867
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
CID 169225579
CID 169225579
4-[3-[2-[2-[3-[2-Carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 169225583
(2,3,5,6-Tetrafluorophenyl)methyl 6-[[16-[[6-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
CID 171575547
(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
[6-[6-[[6-(6-Methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methyl 3-methyl-2-[2-methyl-6-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxycarbonyl]phenyl]benzoate
CID 16158638
7,15-Dibenzyl-3,19-dioxa-7,15,25,26-tetrazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-2,8,14,20-tetrone
CID 102002278
Methanol;methyl 6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
CID 139042833

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate (CID 157307242) is 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[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)CCN(Cc2ccccc2)Cc2cccc(C(=O)OC)n2)n1.O=C(O)c1cccc(CNCCN(CCNCc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is BCPXHZIBLZCHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O6.C25H28N6O6/c1-52-40(49)37-20-10-17-34(43-37)29-46(23-25-47(27-32-13-6-4-7-14-32)30-35-18-11-21-38(44-35)41(50)53-2)24-26-48(28-33-15-8-5-9-16-33)31-36-19-12-22-39(45-36)42(51)54-3;32-23(33)20-7-1-4-17(28-20)14-26-10-12-31(16-19-6-3-9-22(30-19)25(36)37)13-11-27-15-18-5-2-8-21(29-18)24(34)35/h4-22H,23-31H2,1-3H3;1-9,26-27H,10-16H2,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 1239.40 g/mol, XLogP of 6.79, 34 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-[(6-carboxy-2-pyridinyl)methylamino]ethyl]amino]ethylamino]methyl]pyridine-2-carboxylic acid;methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 157307242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).