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+)

C29H40GdN6O11+ — CID 159622087

IUPAC2-[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+)
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)N(CC(=O)Oc2ccc([N+](=O)[O-])cc2)C2CCCC2)CCN(CC(=O)O)CC1.[Gd+3]
InChIInChI=1S/C29H42N6O11.Gd/c36-25(34(22-3-1-2-4-22)21-29(43)46-24-7-5-23(6-8-24)35(44)45)17-30-9-11-31(18-26(37)38)13-15-33(20-28(41)42)16-14-32(12-10-30)19-27(39)40;/h5-8,22H,1-4,9-21H2,(H,37,38)(H,39,40)(H,41,42);/q;+3/p-2
InChIKeyMOAFJTZJOFWBJR-UHFFFAOYSA-L
MW805.92 g/mol
LogP-2.92
Rot. Bonds13

About 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+)

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+) (PubChem CID 159622087) has the molecular formula C29H40GdN6O11+ and a molecular weight of 805.92 g/mol. Its IUPAC name is 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+).

Molecular Properties

Compound Name2-[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+)
PubChem CID159622087
Molecular FormulaC29H40GdN6O11+
Molecular Weight805.92 g/mol
Exact Mass806.20
IUPAC Name2-[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+)
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)N(CC(=O)Oc2ccc([N+](=O)[O-])cc2)C2CCCC2)CCN(CC(=O)O)CC1.[Gd+3]
InChIInChI=1S/C29H42N6O11.Gd/c36-25(34(22-3-1-2-4-22)21-29(43)46-24-7-5-23(6-8-24)35(44)45)17-30-9-11-31(18-26(37)38)13-15-33(20-28(41)42)16-14-32(12-10-30)19-27(39)40;/h5-8,22H,1-4,9-21H2,(H,37,38)(H,39,40)(H,41,42);/q;+3/p-2
InChIKeyMOAFJTZJOFWBJR-UHFFFAOYSA-L
XLogP-2.92
TPSA220.27 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.92
LogP ≤ 5-2.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4,7-bis(carboxylatomethyl)-10-[2-[2-methoxyethyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 134540778
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
methyl 2-[4-[2-[benzyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134551991
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-[2-methylpropyl-[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134552198
2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10075529
2-(N-cyclopentyl-4-nitroanilino)acetic acid
CID 60838150
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
CID 19391346
(4-nitrophenyl) N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]carbamate
CID 176617191
2-[4-[1-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 59622857
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815

Frequently Asked Questions

What is the IUPAC name of 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+)?
The IUPAC name of 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) is 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+).
What is the SMILES notation for 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+)?
The canonical SMILES for 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+) is O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)N(CC(=O)Oc2ccc([N+](=O)[O-])cc2)C2CCCC2)CCN(CC(=O)O)CC1.[Gd+3].
What is the InChIKey of 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+)?
The InChIKey is MOAFJTZJOFWBJR-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H42N6O11.Gd/c36-25(34(22-3-1-2-4-22)21-29(43)46-24-7-5-23(6-8-24)35(44)45)17-30-9-11-31(18-26(37)38)13-15-33(20-28(41)42)16-14-32(12-10-30)19-27(39)40;/h5-8,22H,1-4,9-21H2,(H,37,38)(H,39,40)(H,41,42);/q;+3/p-2.
What are the key properties of 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+)?
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+) has a molecular weight of 805.92 g/mol, XLogP of -2.92, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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+) is sourced from PubChem (CID 159622087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).