3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane

C24H44N4O10 — CID 155705789

IUPAC3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane
SMILESCC(C)(CC(=O)O)C(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CCC
InChIInChI=1S/C21H36N4O10.C3H8/c1-21(2,11-15(26)27)19(20(34)35)25-9-7-23(13-17(30)31)5-3-22(12-16(28)29)4-6-24(8-10-25)14-18(32)33;1-3-2/h19H,3-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);3H2,1-2H3
InChIKeySNGISFLXJGCZTR-UHFFFAOYSA-N
MW548.63 g/mol
LogP-0.17
Rot. Bonds11

About 3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane

3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane (PubChem CID 155705789) has the molecular formula C24H44N4O10 and a molecular weight of 548.63 g/mol. Its IUPAC name is 3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane.

Molecular Properties

Compound Name3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane
PubChem CID155705789
Molecular FormulaC24H44N4O10
Molecular Weight548.63 g/mol
Exact Mass548.31
IUPAC Name3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane
SMILESCC(C)(CC(=O)O)C(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CCC
InChIInChI=1S/C21H36N4O10.C3H8/c1-21(2,11-15(26)27)19(20(34)35)25-9-7-23(13-17(30)31)5-3-22(12-16(28)29)4-6-24(8-10-25)14-18(32)33;1-3-2/h19H,3-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);3H2,1-2H3
InChIKeySNGISFLXJGCZTR-UHFFFAOYSA-N
XLogP-0.17
TPSA199.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 171599562
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 155097087
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 59282721
2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 87762113
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43397406
2-[4,7-bis(carboxymethyl)-10-(2-oxo-3-sulfanylbutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167028279
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane?
The IUPAC name of 3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane (CID 155705789) is 3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane.
What is the SMILES notation for 3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane?
The canonical SMILES for 3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane is CC(C)(CC(=O)O)C(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CCC.
What is the InChIKey of 3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane?
The InChIKey is SNGISFLXJGCZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O10.C3H8/c1-21(2,11-15(26)27)19(20(34)35)25-9-7-23(13-17(30)31)5-3-22(12-16(28)29)4-6-24(8-10-25)14-18(32)33;1-3-2/h19H,3-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);3H2,1-2H3.
What are the key properties of 3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane?
3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane has a molecular weight of 548.63 g/mol, XLogP of -0.17, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanedioic acid;propane is sourced from PubChem (CID 155705789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).