2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid

C60H71N3O19 — CID 20761053

IUPAC2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid
SMILESCCCCc1ccc(COc2ccc(OCC(COc3ccc(OCc4ccc(CCCC)cc4)cc3C(=O)O)Oc3ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C60H71N3O19/c1-3-5-7-40-9-13-43(14-10-40)36-78-47-21-23-52(50(28-47)59(74)75)80-38-49(39-81-53-24-22-48(29-51(53)60(76)77)79-37-44-15-11-41(12-16-44)8-6-4-2)82-46-19-17-42(18-20-46)27-45(63(34-57(70)71)35-58(72)73)30-61(31-54(64)65)25-26-62(32-55(66)67)33-56(68)69/h9-24,28-29,45,49H,3-8,25-27,30-39H2,1-2H3,(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)
InChIKeyVBTXEEXRBYKECY-UHFFFAOYSA-N
MW1138.23 g/mol
LogP7.07
Rot. Bonds40

About 2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid

2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid (PubChem CID 20761053) has the molecular formula C60H71N3O19 and a molecular weight of 1138.23 g/mol. Its IUPAC name is 2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid
PubChem CID20761053
Molecular FormulaC60H71N3O19
Molecular Weight1138.23 g/mol
Exact Mass1137.47
IUPAC Name2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid
SMILESCCCCc1ccc(COc2ccc(OCC(COc3ccc(OCc4ccc(CCCC)cc4)cc3C(=O)O)Oc3ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C60H71N3O19/c1-3-5-7-40-9-13-43(14-10-40)36-78-47-21-23-52(50(28-47)59(74)75)80-38-49(39-81-53-24-22-48(29-51(53)60(76)77)79-37-44-15-11-41(12-16-44)8-6-4-2)82-46-19-17-42(18-20-46)27-45(63(34-57(70)71)35-58(72)73)30-61(31-54(64)65)25-26-62(32-55(66)67)33-56(68)69/h9-24,28-29,45,49H,3-8,25-27,30-39H2,1-2H3,(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)
InChIKeyVBTXEEXRBYKECY-UHFFFAOYSA-N
XLogP7.07
TPSA316.97 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001138.23
LogP ≤ 57.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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Related Compounds

2-[2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 59098713
2-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-5-hydroxybenzoic acid
CID 20761027
2-[[2-[bis(carboxymethyl)amino]-3-(3-bromo-4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 67746014
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 146536191
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
CID 123308327
2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 163694387
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
CID 151018135
2-[[2-[bis(carboxylatomethyl)amino]-3-(2-carboxy-4-methoxyphenoxy)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
CID 21015757
2-[2-[2-[4-[2-[bis(carboxylatomethyl)amino]-3-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-(carboxylatomethyl)phenoxy]propoxy]-5-[(4-butylphenyl)methoxy]phenyl]acetate;2-[2-[4-[2-[bis(carboxylatomethyl)amino]-3-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxylatophenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoate;2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-sulfonatophenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[methoxy(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;pentakis(gadolinium(3+))
CID 160707767
2-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]ethyl-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid;europium
CID 25000579

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid (CID 20761053) is 2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid is CCCCc1ccc(COc2ccc(OCC(COc3ccc(OCc4ccc(CCCC)cc4)cc3C(=O)O)Oc3ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid?
The InChIKey is VBTXEEXRBYKECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H71N3O19/c1-3-5-7-40-9-13-43(14-10-40)36-78-47-21-23-52(50(28-47)59(74)75)80-38-49(39-81-53-24-22-48(29-51(53)60(76)77)79-37-44-15-11-41(12-16-44)8-6-4-2)82-46-19-17-42(18-20-46)27-45(63(34-57(70)71)35-58(72)73)30-61(31-54(64)65)25-26-62(32-55(66)67)33-56(68)69/h9-24,28-29,45,49H,3-8,25-27,30-39H2,1-2H3,(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77).
What are the key properties of 2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid?
2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid has a molecular weight of 1138.23 g/mol, XLogP of 7.07, 40 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propyl]phenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-carboxyphenoxy]propoxy]-5-[(4-butylphenyl)methoxy]benzoic acid is sourced from PubChem (CID 20761053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).