6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate

C62H86N10O20 — CID 159404364

IUPAC6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(CCN(CCN(CC(=O)OC(C)(C)C)Cc2cccc(C(=O)OC)n2)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n1.O=C(O)CN(CCN(CC(=O)O)Cc1cccc(C(=O)O)n1)CCN(CC(=O)O)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C38H57N5O10.C24H29N5O10/c1-36(2,3)51-31(44)24-41(18-20-42(25-32(45)52-37(4,5)6)22-27-14-12-16-29(39-27)34(47)49-10)19-21-43(26-33(46)53-38(7,8)9)23-28-15-13-17-30(40-28)35(48)50-11;30-20(31)13-27(7-9-28(14-21(32)33)11-16-3-1-5-18(25-16)23(36)37)8-10-29(15-22(34)35)12-17-4-2-6-19(26-17)24(38)39/h12-17H,18-26H2,1-11H3;1-6H,7-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyLNTKEIPFWDDOIB-UHFFFAOYSA-N
MW1291.42 g/mol
LogP3.41
Rot. Bonds36

About 6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate

6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 159404364) has the molecular formula C62H86N10O20 and a molecular weight of 1291.42 g/mol. Its IUPAC name is 6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate
PubChem CID159404364
Molecular FormulaC62H86N10O20
Molecular Weight1291.42 g/mol
Exact Mass1290.60
IUPAC Name6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(CCN(CCN(CC(=O)OC(C)(C)C)Cc2cccc(C(=O)OC)n2)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n1.O=C(O)CN(CCN(CC(=O)O)Cc1cccc(C(=O)O)n1)CCN(CC(=O)O)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C38H57N5O10.C24H29N5O10/c1-36(2,3)51-31(44)24-41(18-20-42(25-32(45)52-37(4,5)6)22-27-14-12-16-29(39-27)34(47)49-10)19-21-43(26-33(46)53-38(7,8)9)23-28-15-13-17-30(40-28)35(48)50-11;30-20(31)13-27(7-9-28(14-21(32)33)11-16-3-1-5-18(25-16)23(36)37)8-10-29(15-22(34)35)12-17-4-2-6-19(26-17)24(38)39/h12-17H,18-26H2,1-11H3;1-6H,7-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyLNTKEIPFWDDOIB-UHFFFAOYSA-N
XLogP3.41
TPSA389.00 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.42
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of 6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate (CID 159404364) is 6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for 6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for 6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN(CCN(CCN(CC(=O)OC(C)(C)C)Cc2cccc(C(=O)OC)n2)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n1.O=C(O)CN(CCN(CC(=O)O)Cc1cccc(C(=O)O)n1)CCN(CC(=O)O)Cc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is LNTKEIPFWDDOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N5O10.C24H29N5O10/c1-36(2,3)51-31(44)24-41(18-20-42(25-32(45)52-37(4,5)6)22-27-14-12-16-29(39-27)34(47)49-10)19-21-43(26-33(46)53-38(7,8)9)23-28-15-13-17-30(40-28)35(48)50-11;30-20(31)13-27(7-9-28(14-21(32)33)11-16-3-1-5-18(25-16)23(36)37)8-10-29(15-22(34)35)12-17-4-2-6-19(26-17)24(38)39/h12-17H,18-26H2,1-11H3;1-6H,7-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate?
6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 1291.42 g/mol, XLogP of 3.41, 36 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]ethyl]amino]ethyl]amino]methyl]pyridine-2-carboxylic acid;methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 159404364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).