2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C99H151N5O40 — CID 59289136

IUPAC2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCC(C)(C)OCCOCCOCCOc1cc(COc2cc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc(OCc3cc(OCCOCCOCCOC(C)(C)C)c(OCCOCCOC(=O)C(N)c4ccc(O)c(O)c4)c(OCCOCCOCCOC(C)(C)C)c3)c2)cc(OCCOCCOCCOC(C)(C)C)c1OCCOCCOC(=O)C(N)c1ccc(O)c(O)c1
InChIInChI=1S/C99H151N5O40/c1-96(2,3)141-49-37-124-25-21-120-29-41-130-81-55-71(56-82(131-42-30-121-22-26-125-38-50-142-97(4,5)6)92(81)134-45-33-128-35-47-136-94(118)90(100)73-13-15-77(105)79(107)59-73)67-138-75-53-70(69-140-89(117)66-104(65-88(115)116)20-18-102(62-85(109)110)17-19-103(63-86(111)112)64-87(113)114)54-76(61-75)139-68-72-57-83(132-43-31-122-23-27-126-39-51-143-98(7,8)9)93(84(58-72)133-44-32-123-24-28-127-40-52-144-99(10,11)12)135-46-34-129-36-48-137-95(119)91(101)74-14-16-78(106)80(108)60-74/h13-16,53-61,90-91,105-108H,17-52,62-69,100-101H2,1-12H3,(H,109,110)(H,111,112)(H,113,114)(H,115,116)
InChIKeyOGPYKVHATKMONU-UHFFFAOYSA-N
MW2051.29 g/mol
LogP7.14
Rot. Bonds82

About 2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 59289136) has the molecular formula C99H151N5O40 and a molecular weight of 2051.29 g/mol. Its IUPAC name is 2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID59289136
Molecular FormulaC99H151N5O40
Molecular Weight2051.29 g/mol
Exact Mass2049.99
IUPAC Name2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCC(C)(C)OCCOCCOCCOc1cc(COc2cc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc(OCc3cc(OCCOCCOCCOC(C)(C)C)c(OCCOCCOC(=O)C(N)c4ccc(O)c(O)c4)c(OCCOCCOCCOC(C)(C)C)c3)c2)cc(OCCOCCOCCOC(C)(C)C)c1OCCOCCOC(=O)C(N)c1ccc(O)c(O)c1
InChIInChI=1S/C99H151N5O40/c1-96(2,3)141-49-37-124-25-21-120-29-41-130-81-55-71(56-82(131-42-30-121-22-26-125-38-50-142-97(4,5)6)92(81)134-45-33-128-35-47-136-94(118)90(100)73-13-15-77(105)79(107)59-73)67-138-75-53-70(69-140-89(117)66-104(65-88(115)116)20-18-102(62-85(109)110)17-19-103(63-86(111)112)64-87(113)114)54-76(61-75)139-68-72-57-83(132-43-31-122-23-27-126-39-51-143-98(7,8)9)93(84(58-72)133-44-32-123-24-28-127-40-52-144-99(10,11)12)135-46-34-129-36-48-137-95(119)91(101)74-14-16-78(106)80(108)60-74/h13-16,53-61,90-91,105-108H,17-52,62-69,100-101H2,1-12H3,(H,109,110)(H,111,112)(H,113,114)(H,115,116)
InChIKeyOGPYKVHATKMONU-UHFFFAOYSA-N
XLogP7.14
TPSA573.84 Ų
H-Bond Donors10
H-Bond Acceptors41
Rotatable Bonds82
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002051.29
LogP ≤ 57.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-[[2-[[3-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-5-[[4-[2-[2-[2-amino-2-(3-hydroxy-4-methylphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 59289188
2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 59289148
2-[2-[[2-[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;bis(dioxo(99Tc)technetium-99);hydron;bis(oxido(trioxo)(99Tc)technetium-99);tris(tin(2+));tris(tin(4+));tetrahydrate
CID 157454739
2-[2-[carboxymethyl-[2-[[2-[[4-(2-ethoxyethoxy)-3-[2-[2-[2-(2-methylbutan-2-yloxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-ethylamino]ethyl]amino]ethyl-ethylamino]acetic acid
CID 143655014
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-4-[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]amino]ethyl]amino]acetic acid
CID 59289132
2-[2-[carboxymethyl-[2-[[2-[[4-(2-ethoxyethoxy)-3-[2-[2-[2-(2-methylbutan-2-yloxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]-2-oxoethyl]-ethylamino]ethyl]amino]ethyl-ethylamino]acetic acid;2-(2-ethoxyethoxy)-2-methylpropane;formic acid
CID 143655013
[3-[[3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]-4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[[3,4,5-tris[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methanol
CID 89084248
3-[[3-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]-5-[(2-carboxyacetyl)oxymethyl]phenyl]methoxy]-3-oxopropanoic acid
CID 11193481
2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetic acid
CID 151837397
2-[carboxymethyl-[2-[carboxymethyl-[2-(2-ethoxyethoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 174960302
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate
CID 11104280

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 59289136) is 2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is CC(C)(C)OCCOCCOCCOc1cc(COc2cc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc(OCc3cc(OCCOCCOCCOC(C)(C)C)c(OCCOCCOC(=O)C(N)c4ccc(O)c(O)c4)c(OCCOCCOCCOC(C)(C)C)c3)c2)cc(OCCOCCOCCOC(C)(C)C)c1OCCOCCOC(=O)C(N)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is OGPYKVHATKMONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H151N5O40/c1-96(2,3)141-49-37-124-25-21-120-29-41-130-81-55-71(56-82(131-42-30-121-22-26-125-38-50-142-97(4,5)6)92(81)134-45-33-128-35-47-136-94(118)90(100)73-13-15-77(105)79(107)59-73)67-138-75-53-70(69-140-89(117)66-104(65-88(115)116)20-18-102(62-85(109)110)17-19-103(63-86(111)112)64-87(113)114)54-76(61-75)139-68-72-57-83(132-43-31-122-23-27-126-39-51-143-98(7,8)9)93(84(58-72)133-44-32-123-24-28-127-40-52-144-99(10,11)12)135-46-34-129-36-48-137-95(119)91(101)74-14-16-78(106)80(108)60-74/h13-16,53-61,90-91,105-108H,17-52,62-69,100-101H2,1-12H3,(H,109,110)(H,111,112)(H,113,114)(H,115,116).
What are the key properties of 2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 2051.29 g/mol, XLogP of 7.14, 82 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[3,5-bis[[4-[2-[2-[2-amino-2-(3,4-dihydroxyphenyl)acetyl]oxyethoxy]ethoxy]-3,5-bis[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 59289136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).