2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid

C68H111N3O12 — CID 100914671

IUPAC2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC)C(=O)CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C68H111N3O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50-66(78)82-57-55-70(63(73)53-52-62(72)69-54-48-47-49-61(68(80)81)71(59-64(74)75)60-65(76)77)56-58-83-67(79)51-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h61H,3-24,33-60H2,1-2H3,(H,69,72)(H,74,75)(H,76,77)(H,80,81)
InChIKeyIRKPTEQDCRXFHM-UHFFFAOYSA-N
MW1162.64 g/mol
LogP13.77
Rot. Bonds56

About 2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 100914671) has the molecular formula C68H111N3O12 and a molecular weight of 1162.64 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid
PubChem CID100914671
Molecular FormulaC68H111N3O12
Molecular Weight1162.64 g/mol
Exact Mass1161.82
IUPAC Name2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC)C(=O)CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C68H111N3O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50-66(78)82-57-55-70(63(73)53-52-62(72)69-54-48-47-49-61(68(80)81)71(59-64(74)75)60-65(76)77)56-58-83-67(79)51-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h61H,3-24,33-60H2,1-2H3,(H,69,72)(H,74,75)(H,76,77)(H,80,81)
InChIKeyIRKPTEQDCRXFHM-UHFFFAOYSA-N
XLogP13.77
TPSA217.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds56
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.64
LogP ≤ 513.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid with MolForge

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Related Compounds

dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate
CID 174291886
2-[bis(carboxymethyl)amino]-6-[[6-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]amino]-6-oxohexanoyl]amino]hexanoic acid
CID 102163683
2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
CID 164754179
2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
CID 164754198
N,N'-di(tetradecyl)docosa-10,12-diynediamide
CID 146309118
2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid
CID 175431061
2-methoxyethyl tricosa-10,12-diynoate
CID 154199637
8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid
CID 174286558
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
N,N'-didecyldodeca-5,7-diynediamide
CID 88921625
(2R)-6-(butanoylamino)-2-(dipropylamino)hexanoic acid
CID 58100811
2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid
CID 58939457

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid (CID 100914671) is 2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid is CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC)C(=O)CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid?
The InChIKey is IRKPTEQDCRXFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H111N3O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50-66(78)82-57-55-70(63(73)53-52-62(72)69-54-48-47-49-61(68(80)81)71(59-64(74)75)60-65(76)77)56-58-83-67(79)51-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h61H,3-24,33-60H2,1-2H3,(H,69,72)(H,74,75)(H,76,77)(H,80,81).
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 1162.64 g/mol, XLogP of 13.77, 56 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 100914671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).