2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

C66H64N10O18 — CID 126728939

IUPAC2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESNc1ccc(CCN(Cc2cc(-c3ccc4c(c3)c3ccccc3n4CC(=O)N(CC(=O)O)CC(=O)O)cc(CN(CC(=O)O)CC(=O)O)n2)Cc2cc(-c3ccc4c(c3)c3ccccc3n4CC(=O)N(CC(=O)O)CC(=O)O)cc(CN(CC(=O)O)CC(=O)O)n2)cc1
InChIInChI=1S/C66H64N10O18/c67-44-13-9-39(10-14-44)17-18-70(25-45-19-42(21-47(68-45)27-71(31-59(79)80)32-60(81)82)40-11-15-55-51(23-40)49-5-1-3-7-53(49)75(55)29-57(77)73(35-63(87)88)36-64(89)90)26-46-20-43(22-48(69-46)28-72(33-61(83)84)34-62(85)86)41-12-16-56-52(24-41)50-6-2-4-8-54(50)76(56)30-58(78)74(37-65(91)92)38-66(93)94/h1-16,19-24H,17-18,25-38,67H2,(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)
InChIKeyIUHRCZBKZVLZAO-UHFFFAOYSA-N
MW1285.29 g/mol
LogP4.79
Rot. Bonds33

About 2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 126728939) has the molecular formula C66H64N10O18 and a molecular weight of 1285.29 g/mol. Its IUPAC name is 2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID126728939
Molecular FormulaC66H64N10O18
Molecular Weight1285.29 g/mol
Exact Mass1284.44
IUPAC Name2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESNc1ccc(CCN(Cc2cc(-c3ccc4c(c3)c3ccccc3n4CC(=O)N(CC(=O)O)CC(=O)O)cc(CN(CC(=O)O)CC(=O)O)n2)Cc2cc(-c3ccc4c(c3)c3ccccc3n4CC(=O)N(CC(=O)O)CC(=O)O)cc(CN(CC(=O)O)CC(=O)O)n2)cc1
InChIInChI=1S/C66H64N10O18/c67-44-13-9-39(10-14-44)17-18-70(25-45-19-42(21-47(68-45)27-71(31-59(79)80)32-60(81)82)40-11-15-55-51(23-40)49-5-1-3-7-53(49)75(55)29-57(77)73(35-63(87)88)36-64(89)90)26-46-20-43(22-48(69-46)28-72(33-61(83)84)34-62(85)86)41-12-16-56-52(24-41)50-6-2-4-8-54(50)76(56)30-58(78)74(37-65(91)92)38-66(93)94/h1-16,19-24H,17-18,25-38,67H2,(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)
InChIKeyIUHRCZBKZVLZAO-UHFFFAOYSA-N
XLogP4.79
TPSA410.40 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.29
LogP ≤ 54.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (CID 126728939) is 2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is Nc1ccc(CCN(Cc2cc(-c3ccc4c(c3)c3ccccc3n4CC(=O)N(CC(=O)O)CC(=O)O)cc(CN(CC(=O)O)CC(=O)O)n2)Cc2cc(-c3ccc4c(c3)c3ccccc3n4CC(=O)N(CC(=O)O)CC(=O)O)cc(CN(CC(=O)O)CC(=O)O)n2)cc1.
What is the InChIKey of 2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is IUHRCZBKZVLZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64N10O18/c67-44-13-9-39(10-14-44)17-18-70(25-45-19-42(21-47(68-45)27-71(31-59(79)80)32-60(81)82)40-11-15-55-51(23-40)49-5-1-3-7-53(49)75(55)29-57(77)73(35-63(87)88)36-64(89)90)26-46-20-43(22-48(69-46)28-72(33-61(83)84)34-62(85)86)41-12-16-56-52(24-41)50-6-2-4-8-54(50)76(56)30-58(78)74(37-65(91)92)38-66(93)94/h1-16,19-24H,17-18,25-38,67H2,(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94).
What are the key properties of 2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 1285.29 g/mol, XLogP of 4.79, 33 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[2-(4-aminophenyl)ethyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl]amino]methyl]-4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 126728939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).