6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

C38H41N9O12 — CID 122233055

IUPAC6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)CN(CC(=O)NCCN(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1)CC(=O)NCCN(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C38H41N9O12/c48-32(39-13-15-45(17-24-5-1-9-28(41-24)35(52)53)18-25-6-2-10-29(42-25)36(54)55)21-47(23-34(50)51)22-33(49)40-14-16-46(19-26-7-3-11-30(43-26)37(56)57)20-27-8-4-12-31(44-27)38(58)59/h1-12H,13-23H2,(H,39,48)(H,40,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChIKeyBFLPWKNLAYALMB-UHFFFAOYSA-N
MW815.80 g/mol
LogP0.38
Rot. Bonds24

About 6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 122233055) has the molecular formula C38H41N9O12 and a molecular weight of 815.80 g/mol. Its IUPAC name is 6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID122233055
Molecular FormulaC38H41N9O12
Molecular Weight815.80 g/mol
Exact Mass815.29
IUPAC Name6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)CN(CC(=O)NCCN(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1)CC(=O)NCCN(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C38H41N9O12/c48-32(39-13-15-45(17-24-5-1-9-28(41-24)35(52)53)18-25-6-2-10-29(42-25)36(54)55)21-47(23-34(50)51)22-33(49)40-14-16-46(19-26-7-3-11-30(43-26)37(56)57)20-27-8-4-12-31(44-27)38(58)59/h1-12H,13-23H2,(H,39,48)(H,40,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChIKeyBFLPWKNLAYALMB-UHFFFAOYSA-N
XLogP0.38
TPSA305.98 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.80
LogP ≤ 50.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

6-[[2-[(6-Carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567052
6,6'-(Azanediylbis(methylene))dipicolinic acid
CID 155126357
6-[[Carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 101447146
6-(Cyclohexylcarbamoyl)pyridine-2-carboxylic acid
CID 43558256
6-(1-Piperidinylcarbonyl)-2-pyridinecarboxylic acid
CID 43558285
6-((Carboxymethyl)carbamoyl)picolinic acid
CID 85605967
[2,2':6',2''-Terpyridine]-6,6''-dicarboxylic acid
CID 22355148
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 129269229
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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (CID 122233055) is 6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is O=C(O)CN(CC(=O)NCCN(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1)CC(=O)NCCN(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is BFLPWKNLAYALMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N9O12/c48-32(39-13-15-45(17-24-5-1-9-28(41-24)35(52)53)18-25-6-2-10-29(42-25)36(54)55)21-47(23-34(50)51)22-33(49)40-14-16-46(19-26-7-3-11-30(43-26)37(56)57)20-27-8-4-12-31(44-27)38(58)59/h1-12H,13-23H2,(H,39,48)(H,40,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59).
What are the key properties of 6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 815.80 g/mol, XLogP of 0.38, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122233055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).