2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

C56H92N4O14 — CID 11965527

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(COCCN(C)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
InChIInChI=1S/C56H92N4O14/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-55(70)73-48-49(74-56(71)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)47-72-41-40-57(3)50(61)42-59(44-52(64)65)38-36-58(43-51(62)63)37-39-60(45-53(66)67)46-54(68)69/h6-9,12-15,18-21,49H,4-5,10-11,16-17,22-48H2,1-3H3,(H,62,63)(H,64,65)(H,66,67)(H,68,69)/b8-6+,9-7+,14-12+,15-13+,20-18+,21-19+
InChIKeyRVBFMHPJJVNYMK-IPJMWVOCSA-N
MW1045.37 g/mol
LogP8.34
Rot. Bonds50

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 11965527) has the molecular formula C56H92N4O14 and a molecular weight of 1045.37 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID11965527
Molecular FormulaC56H92N4O14
Molecular Weight1045.37 g/mol
Exact Mass1044.66
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(COCCN(C)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
InChIInChI=1S/C56H92N4O14/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-55(70)73-48-49(74-56(71)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)47-72-41-40-57(3)50(61)42-59(44-52(64)65)38-36-58(43-51(62)63)37-39-60(45-53(66)67)46-54(68)69/h6-9,12-15,18-21,49H,4-5,10-11,16-17,22-48H2,1-3H3,(H,62,63)(H,64,65)(H,66,67)(H,68,69)/b8-6+,9-7+,14-12+,15-13+,20-18+,21-19+
InChIKeyRVBFMHPJJVNYMK-IPJMWVOCSA-N
XLogP8.34
TPSA241.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds50
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.37
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[10-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]decyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 11965606
[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 164504748
[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate
CID 164503678
(2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 132973199
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 131754037
[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 164500685
[3-[(Z)-hexadec-9-enoxy]-2-octanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 164508185
[3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate
CID 164506047
[(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate
CID 131766125
[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-dodecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 164500440
[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate
CID 131765901
[(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-octadecoxypropan-2-yl] (Z)-tetracos-15-enoate
CID 131765785

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (CID 11965527) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(COCCN(C)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is RVBFMHPJJVNYMK-IPJMWVOCSA-N. The full InChI is InChI=1S/C56H92N4O14/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-55(70)73-48-49(74-56(71)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)47-72-41-40-57(3)50(61)42-59(44-52(64)65)38-36-58(43-51(62)63)37-39-60(45-53(66)67)46-54(68)69/h6-9,12-15,18-21,49H,4-5,10-11,16-17,22-48H2,1-3H3,(H,62,63)(H,64,65)(H,66,67)(H,68,69)/b8-6+,9-7+,14-12+,15-13+,20-18+,21-19+.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 1045.37 g/mol, XLogP of 8.34, 50 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-[2-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]ethyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11965527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).