ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C21H40N4O8 — CID 143494242

IUPACethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC.COC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C19H34N4O8.C2H6/c1-29-17(26)13-21-6-4-20(12-16(24)25)5-7-22(14-18(27)30-2)9-11-23(10-8-21)15-19(28)31-3;1-2/h4-15H2,1-3H3,(H,24,25);1-2H3
InChIKeyBCRWYSWBTZIGGC-UHFFFAOYSA-N
MW476.57 g/mol
LogP-1.16
Rot. Bonds8

About ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 143494242) has the molecular formula C21H40N4O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID143494242
Molecular FormulaC21H40N4O8
Molecular Weight476.57 g/mol
Exact Mass476.28
IUPAC Nameethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC.COC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C19H34N4O8.C2H6/c1-29-17(26)13-21-6-4-20(12-16(24)25)5-7-22(14-18(27)30-2)9-11-23(10-8-21)15-19(28)31-3;1-2/h4-15H2,1-3H3,(H,24,25);1-2H3
InChIKeyBCRWYSWBTZIGGC-UHFFFAOYSA-N
XLogP-1.16
TPSA129.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid 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-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane
CID 142357822
2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
CID 22889204
2-[4,10-bis(2-methoxy-2-oxoethyl)-7-[2-oxo-2-(2-oxoethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 139455281
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 143494239
2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90886776
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate
CID 83084878
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
methyl 2-morpholin-4-ylacetate
CID 1268178
2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid
CID 134552153

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 143494242) is ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC.COC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1.
What is the InChIKey of ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is BCRWYSWBTZIGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O8.C2H6/c1-29-17(26)13-21-6-4-20(12-16(24)25)5-7-22(14-18(27)30-2)9-11-23(10-8-21)15-19(28)31-3;1-2/h4-15H2,1-3H3,(H,24,25);1-2H3.
What are the key properties of ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 476.57 g/mol, XLogP of -1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 143494242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).