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

C64H108N4O14 — CID 11965606

IUPAC2-[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
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(COCCCCCCCCCCN(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/C64H108N4O14/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-34-38-42-63(78)81-56-57(82-64(79)43-39-35-31-27-25-23-21-19-17-15-13-11-9-7-5-2)55-80-49-41-37-33-29-28-32-36-40-44-65(3)58(69)50-67(52-60(72)73)47-45-66(51-59(70)71)46-48-68(53-61(74)75)54-62(76)77/h6-9,12-15,18-21,57H,4-5,10-11,16-17,22-56H2,1-3H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)/b8-6+,9-7+,14-12+,15-13+,20-18+,21-19+
InChIKeyDZPYUFYNZZDYEL-IPJMWVOCSA-N
MW1157.58 g/mol
LogP11.46
Rot. Bonds58

About 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

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 (PubChem CID 11965606) has the molecular formula C64H108N4O14 and a molecular weight of 1157.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID11965606
Molecular FormulaC64H108N4O14
Molecular Weight1157.58 g/mol
Exact Mass1156.79
IUPAC Name2-[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
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(COCCCCCCCCCCN(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/C64H108N4O14/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-34-38-42-63(78)81-56-57(82-64(79)43-39-35-31-27-25-23-21-19-17-15-13-11-9-7-5-2)55-80-49-41-37-33-29-28-32-36-40-44-65(3)58(69)50-67(52-60(72)73)47-45-66(51-59(70)71)46-48-68(53-61(74)75)54-62(76)77/h6-9,12-15,18-21,57H,4-5,10-11,16-17,22-56H2,1-3H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)/b8-6+,9-7+,14-12+,15-13+,20-18+,21-19+
InChIKeyDZPYUFYNZZDYEL-IPJMWVOCSA-N
XLogP11.46
TPSA241.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds58
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.58
LogP ≤ 511.46
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-[10-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]decyl-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-[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
[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propyl] (Z)-icos-11-enoate
CID 164503414
[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 131765889
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 131754037
(2-octadecanoyloxy-3-octadecoxypropyl) (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 132973199
[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
[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-tetradecanoyloxypropyl] octadecanoate
CID 164503678

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(COCCCCCCCCCCN(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-[10-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]decyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is DZPYUFYNZZDYEL-IPJMWVOCSA-N. The full InChI is InChI=1S/C64H108N4O14/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-34-38-42-63(78)81-56-57(82-64(79)43-39-35-31-27-25-23-21-19-17-15-13-11-9-7-5-2)55-80-49-41-37-33-29-28-32-36-40-44-65(3)58(69)50-67(52-60(72)73)47-45-66(51-59(70)71)46-48-68(53-61(74)75)54-62(76)77/h6-9,12-15,18-21,57H,4-5,10-11,16-17,22-56H2,1-3H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)/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-[10-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]decyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?
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 has a molecular weight of 1157.58 g/mol, XLogP of 11.46, 58 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-[10-[2,3-bis[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy]propoxy]decyl-methylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11965606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).