2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C85H157N3O18 — CID 25184229

IUPAC2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC(COC(=O)CCCCCC(=O)OCC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)OC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C85H157N3O18/c1-5-9-13-17-21-25-29-33-37-41-45-50-56-73(57-51-46-42-38-34-30-26-22-18-14-10-6-2)84(101)105-72-76(106-85(102)74(58-52-47-43-39-35-31-27-23-19-15-11-7-3)59-53-48-44-40-36-32-28-24-20-16-12-8-4)71-104-83(100)61-55-49-54-60-82(99)103-70-75(88(68-80(95)96)69-81(97)98)64-86(65-77(89)90)62-63-87(66-78(91)92)67-79(93)94/h73-76H,5-72H2,1-4H3,(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)
InChIKeyPFRAIBZDTJJMAZ-UHFFFAOYSA-N
MW1509.19 g/mol
LogP19.77
Rot. Bonds83

About 2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 25184229) has the molecular formula C85H157N3O18 and a molecular weight of 1509.19 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID25184229
Molecular FormulaC85H157N3O18
Molecular Weight1509.19 g/mol
Exact Mass1508.15
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC(COC(=O)CCCCCC(=O)OCC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)OC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C85H157N3O18/c1-5-9-13-17-21-25-29-33-37-41-45-50-56-73(57-51-46-42-38-34-30-26-22-18-14-10-6-2)84(101)105-72-76(106-85(102)74(58-52-47-43-39-35-31-27-23-19-15-11-7-3)59-53-48-44-40-36-32-28-24-20-16-12-8-4)71-104-83(100)61-55-49-54-60-82(99)103-70-75(88(68-80(95)96)69-81(97)98)64-86(65-77(89)90)62-63-87(66-78(91)92)67-79(93)94/h73-76H,5-72H2,1-4H3,(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)
InChIKeyPFRAIBZDTJJMAZ-UHFFFAOYSA-N
XLogP19.77
TPSA301.42 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds83
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.19
LogP ≤ 519.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid
CID 25184114
2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 24882822
[2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate
CID 170791159
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid
CID 24882778
[2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate
CID 135153106
[6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175624496
[6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate
CID 175626060
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 11965119
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(hexadecanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 11965195
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
[(2R)-1-heptadecanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] docosanoate
CID 131807085

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 25184229) is 2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC(COC(=O)CCCCCC(=O)OCC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)OC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is PFRAIBZDTJJMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H157N3O18/c1-5-9-13-17-21-25-29-33-37-41-45-50-56-73(57-51-46-42-38-34-30-26-22-18-14-10-6-2)84(101)105-72-76(106-85(102)74(58-52-47-43-39-35-31-27-23-19-15-11-7-3)59-53-48-44-40-36-32-28-24-20-16-12-8-4)71-104-83(100)61-55-49-54-60-82(99)103-70-75(88(68-80(95)96)69-81(97)98)64-86(65-77(89)90)62-63-87(66-78(91)92)67-79(93)94/h73-76H,5-72H2,1-4H3,(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98).
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 1509.19 g/mol, XLogP of 19.77, 83 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 25184229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).