2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C23H33N5O10 — CID 59622857

IUPAC2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(C(Cc2ccc([N+](=O)[O-])cc2)CN(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)8-10-27(9-7-24)19(12-26(15-22(33)34)16-23(35)36)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyGYIBZBKSUGSUSE-UHFFFAOYSA-N
MW539.54 g/mol
LogP-0.93
Rot. Bonds14

About 2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 59622857) has the molecular formula C23H33N5O10 and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID59622857
Molecular FormulaC23H33N5O10
Molecular Weight539.54 g/mol
Exact Mass539.22
IUPAC Name2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(C(Cc2ccc([N+](=O)[O-])cc2)CN(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)8-10-27(9-7-24)19(12-26(15-22(33)34)16-23(35)36)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyGYIBZBKSUGSUSE-UHFFFAOYSA-N
XLogP-0.93
TPSA205.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1-[bis(carboxymethyl)amino]-7-(4-nitrophenyl)heptan-2-yl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
CID 70822099
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
CID 59622859
carbon dioxide;5-[4-(carboxymethyl)-7-methyl-1,4,7-triazonan-1-yl]-8-(4-nitrophenyl)octanoic acid
CID 91017510
2-[[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
CID 12069904
2-[4-[2-[bis(carboxymethyl)amino]-5-(4-nitrophenyl)pentyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide)
CID 160679916
2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
CID 129388625
2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
CID 63065910
2-[(8Z)-4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
CID 156905095
2-[4-(carboxylatomethyl)-7-(carboxymethyl)-10-[2-[cyclopentyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 159622087
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid
CID 15338669

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 59622857) is 2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(C(Cc2ccc([N+](=O)[O-])cc2)CN(CC(=O)O)CC(=O)O)CC1.
What is the InChIKey of 2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is GYIBZBKSUGSUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)8-10-27(9-7-24)19(12-26(15-22(33)34)16-23(35)36)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 539.54 g/mol, XLogP of -0.93, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 59622857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).