2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid

C143H271N3O21 — CID 42602299

IUPAC2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(=O)OCC(COC(=O)OCCCCCCCOC(=O)CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)(COC(=O)C(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)COC(=O)C(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C143H271N3O21/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-92-100-108-129(109-101-93-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)139(158)164-125-143(126-165-140(159)130(110-102-94-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)111-103-95-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4,127-166-141(160)131(112-104-96-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)113-105-97-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)128-167-142(161)163-119-107-99-91-98-106-118-162-137(155)120-132(138(156)157)146(116-114-144(121-133(147)148)122-134(149)150)117-115-145(123-135(151)152)124-136(153)154/h129-132H,7-128H2,1-6H3,(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,156,157)
InChIKeyWZKQVNCUIKXOKO-UHFFFAOYSA-N
MW2368.74 g/mol
LogP41.10
Rot. Bonds139

About 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid (PubChem CID 42602299) has the molecular formula C143H271N3O21 and a molecular weight of 2368.74 g/mol. Its IUPAC name is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid
PubChem CID42602299
Molecular FormulaC143H271N3O21
Molecular Weight2368.74 g/mol
Exact Mass2367.02
IUPAC Name2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(=O)OCC(COC(=O)OCCCCCCCOC(=O)CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)(COC(=O)C(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)COC(=O)C(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C143H271N3O21/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-92-100-108-129(109-101-93-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)139(158)164-125-143(126-165-140(159)130(110-102-94-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)111-103-95-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4,127-166-141(160)131(112-104-96-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)113-105-97-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)128-167-142(161)163-119-107-99-91-98-106-118-162-137(155)120-132(138(156)157)146(116-114-144(121-133(147)148)122-134(149)150)117-115-145(123-135(151)152)124-136(153)154/h129-132H,7-128H2,1-6H3,(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,156,157)
InChIKeyWZKQVNCUIKXOKO-UHFFFAOYSA-N
XLogP41.10
TPSA336.95 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds139
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002368.74
LogP ≤ 541.10
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-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

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CID 42602451
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid
CID 25184114
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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
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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
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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid?
The IUPAC name of 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) is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid?
The canonical SMILES for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(=O)OCC(COC(=O)OCCCCCCCOC(=O)CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)(COC(=O)C(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)COC(=O)C(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid?
The InChIKey is WZKQVNCUIKXOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C143H271N3O21/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-92-100-108-129(109-101-93-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)139(158)164-125-143(126-165-140(159)130(110-102-94-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)111-103-95-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4,127-166-141(160)131(112-104-96-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)113-105-97-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)128-167-142(161)163-119-107-99-91-98-106-118-162-137(155)120-132(138(156)157)146(116-114-144(121-133(147)148)122-134(149)150)117-115-145(123-135(151)152)124-136(153)154/h129-132H,7-128H2,1-6H3,(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,156,157).
What are the key properties of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid?
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid has a molecular weight of 2368.74 g/mol, XLogP of 41.10, 139 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-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid is sourced from PubChem (CID 42602299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).