2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid

C129H243N3O21 — CID 42602451

IUPAC2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC(COC(=O)OCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)(COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C129H243N3O21/c1-7-13-19-25-31-37-43-54-62-70-78-86-94-115(95-87-79-71-63-55-44-38-32-26-20-14-8-2)125(144)150-111-129(112-151-126(145)116(96-88-80-72-64-56-45-39-33-27-21-15-9-3)97-89-81-73-65-57-46-40-34-28-22-16-10-4,113-152-127(146)117(98-90-82-74-66-58-47-41-35-29-23-17-11-5)99-91-83-75-67-59-48-42-36-30-24-18-12-6)114-153-128(147)149-105-93-85-77-69-61-53-51-49-50-52-60-68-76-84-92-104-148-123(141)106-118(124(142)143)132(102-100-130(107-119(133)134)108-120(135)136)103-101-131(109-121(137)138)110-122(139)140/h115-118H,7-114H2,1-6H3,(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,142,143)
InChIKeyBOSXAXCEXHLDEM-UHFFFAOYSA-N
MW2172.36 g/mol
LogP35.63
Rot. Bonds125

About 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid (PubChem CID 42602451) has the molecular formula C129H243N3O21 and a molecular weight of 2172.36 g/mol. Its IUPAC name is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid.

Molecular Properties

Compound Name2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid
PubChem CID42602451
Molecular FormulaC129H243N3O21
Molecular Weight2172.36 g/mol
Exact Mass2170.80
IUPAC Name2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC(COC(=O)OCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)(COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C129H243N3O21/c1-7-13-19-25-31-37-43-54-62-70-78-86-94-115(95-87-79-71-63-55-44-38-32-26-20-14-8-2)125(144)150-111-129(112-151-126(145)116(96-88-80-72-64-56-45-39-33-27-21-15-9-3)97-89-81-73-65-57-46-40-34-28-22-16-10-4,113-152-127(146)117(98-90-82-74-66-58-47-41-35-29-23-17-11-5)99-91-83-75-67-59-48-42-36-30-24-18-12-6)114-153-128(147)149-105-93-85-77-69-61-53-51-49-50-52-60-68-76-84-92-104-148-123(141)106-118(124(142)143)132(102-100-130(107-119(133)134)108-120(135)136)103-101-131(109-121(137)138)110-122(139)140/h115-118H,7-114H2,1-6H3,(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,142,143)
InChIKeyBOSXAXCEXHLDEM-UHFFFAOYSA-N
XLogP35.63
TPSA336.95 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds125
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002172.36
LogP ≤ 535.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid with MolForge

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Related Compounds

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid
CID 42602299
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid
CID 25184114
1-O-tert-butyl 4-O-[2-[2-[2-(2,2-dihexadecyloctadecoxycarbonyloxy)ethoxy]ethoxy]ethyl] 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate
CID 140565951
5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
CID 170176446
5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
CID 170383491
2-(2-decoxy-2-oxoethyl)octanoic acid
CID 174388453
7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate
CID 168955678
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid
CID 24882778
2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 24882822
decyl 2-hexyltetradecanoate
CID 57466026
hexadecyl 2-hexylicosanoate
CID 87088758
tridecyl 2-hexadecylicosanoate
CID 159510432

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid?
The IUPAC name of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid (CID 42602451) is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid.
What is the SMILES notation for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid?
The canonical SMILES for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC(COC(=O)OCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)(COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid?
The InChIKey is BOSXAXCEXHLDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C129H243N3O21/c1-7-13-19-25-31-37-43-54-62-70-78-86-94-115(95-87-79-71-63-55-44-38-32-26-20-14-8-2)125(144)150-111-129(112-151-126(145)116(96-88-80-72-64-56-45-39-33-27-21-15-9-3)97-89-81-73-65-57-46-40-34-28-22-16-10-4,113-152-127(146)117(98-90-82-74-66-58-47-41-35-29-23-17-11-5)99-91-83-75-67-59-48-42-36-30-24-18-12-6)114-153-128(147)149-105-93-85-77-69-61-53-51-49-50-52-60-68-76-84-92-104-148-123(141)106-118(124(142)143)132(102-100-130(107-119(133)134)108-120(135)136)103-101-131(109-121(137)138)110-122(139)140/h115-118H,7-114H2,1-6H3,(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,142,143).
What are the key properties of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid?
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid has a molecular weight of 2172.36 g/mol, XLogP of 35.63, 125 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid is sourced from PubChem (CID 42602451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).