2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid

C134H254N6O30S4 — CID 167569619

IUPAC2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCC(O)CN(CCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)CC(O)CCCCCCCCCCCCCC.CCCCCCCCCCCCCCOCCOC(=O)CCN(CCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCC(=O)OCCOCCCCCCCCCCCCCC.CCCCCCCCCCCCSSCCOC(=O)CCN(CCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCC(=O)OCCSSCCCCCCCCCCCC
InChIInChI=1S/C48H90N2O12.C44H82N2O10S4.C42H82N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-59-37-39-61-46(55)30-33-49(32-26-25-29-43(48(57)58)50(41-44(51)52)42-45(53)54)34-31-47(56)62-40-38-60-36-28-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-23-33-57-59-35-31-55-42(51)26-29-45(28-22-21-25-39(44(53)54)46(37-40(47)48)38-41(49)50)30-27-43(52)56-32-36-60-58-34-24-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-29-37(45)33-43(32-28-27-31-39(42(51)52)44(35-40(47)48)36-41(49)50)34-38(46)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H,51,52)(H,53,54)(H,57,58);39H,3-38H2,1-2H3,(H,47,48)(H,49,50)(H,53,54);37-39,45-46H,3-36H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)
InChIKeyFSTQKQVSPOYDBE-UHFFFAOYSA-N
MW2557.79 g/mol
LogP29.83
Rot. Bonds137

About 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid (PubChem CID 167569619) has the molecular formula C134H254N6O30S4 and a molecular weight of 2557.79 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid
PubChem CID167569619
Molecular FormulaC134H254N6O30S4
Molecular Weight2557.79 g/mol
Exact Mass2555.74
IUPAC Name2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCC(O)CN(CCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)CC(O)CCCCCCCCCCCCCC.CCCCCCCCCCCCCCOCCOC(=O)CCN(CCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCC(=O)OCCOCCCCCCCCCCCCCC.CCCCCCCCCCCCSSCCOC(=O)CCN(CCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCC(=O)OCCSSCCCCCCCCCCCC
InChIInChI=1S/C48H90N2O12.C44H82N2O10S4.C42H82N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-59-37-39-61-46(55)30-33-49(32-26-25-29-43(48(57)58)50(41-44(51)52)42-45(53)54)34-31-47(56)62-40-38-60-36-28-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-23-33-57-59-35-31-55-42(51)26-29-45(28-22-21-25-39(44(53)54)46(37-40(47)48)38-41(49)50)30-27-43(52)56-32-36-60-58-34-24-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-29-37(45)33-43(32-28-27-31-39(42(51)52)44(35-40(47)48)36-41(49)50)34-38(46)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H,51,52)(H,53,54)(H,57,58);39H,3-38H2,1-2H3,(H,47,48)(H,49,50)(H,53,54);37-39,45-46H,3-36H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)
InChIKeyFSTQKQVSPOYDBE-UHFFFAOYSA-N
XLogP29.83
TPSA519.26 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds137
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002557.79
LogP ≤ 529.83
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid
CID 165376598
2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182870
2-(octyldisulfanyl)ethyl 3-[3-[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-(3-hydroxypropyl)amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174253102
2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182869
2-(octyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
pentan-3-yl 6-[4-[4-[4-[2-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]ethyl]piperazin-1-yl]butyldisulfanyl]butyl-(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]-5-hydroxyhexanoate
CID 176948986
2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 166078336
heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177335784
2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate
CID 174190943
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate
CID 172948289

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid (CID 167569619) is 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid is CCCCCCCCCCCCCCC(O)CN(CCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)CC(O)CCCCCCCCCCCCCC.CCCCCCCCCCCCCCOCCOC(=O)CCN(CCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCC(=O)OCCOCCCCCCCCCCCCCC.CCCCCCCCCCCCSSCCOC(=O)CCN(CCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)CCC(=O)OCCSSCCCCCCCCCCCC.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid?
The InChIKey is FSTQKQVSPOYDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90N2O12.C44H82N2O10S4.C42H82N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-59-37-39-61-46(55)30-33-49(32-26-25-29-43(48(57)58)50(41-44(51)52)42-45(53)54)34-31-47(56)62-40-38-60-36-28-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-23-33-57-59-35-31-55-42(51)26-29-45(28-22-21-25-39(44(53)54)46(37-40(47)48)38-41(49)50)30-27-43(52)56-32-36-60-58-34-24-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-29-37(45)33-43(32-28-27-31-39(42(51)52)44(35-40(47)48)36-41(49)50)34-38(46)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H,51,52)(H,53,54)(H,57,58);39H,3-38H2,1-2H3,(H,47,48)(H,49,50)(H,53,54);37-39,45-46H,3-36H2,1-2H3,(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid has a molecular weight of 2557.79 g/mol, XLogP of 29.83, 137 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis(2-hydroxyhexadecyl)amino]hexanoic acid;2-[bis(carboxymethyl)amino]-6-[bis[3-oxo-3-(2-tetradecoxyethoxy)propyl]amino]hexanoic acid is sourced from PubChem (CID 167569619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).