2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C28H43N5O12 — CID 54672557

IUPAC2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCOc2ccccc2OCCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C28H43N5O12/c34-24(35)17-30-7-5-29(6-8-31(18-25(36)37)10-12-32(11-9-30)19-26(38)39)13-15-44-22-3-1-2-4-23(22)45-16-14-33(20-27(40)41)21-28(42)43/h1-4H,5-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyQYDSYMCVERKKBN-UHFFFAOYSA-N
MW641.68 g/mol
LogP-1.61
Rot. Bonds18

About 2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 54672557) has the molecular formula C28H43N5O12 and a molecular weight of 641.68 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID54672557
Molecular FormulaC28H43N5O12
Molecular Weight641.68 g/mol
Exact Mass641.29
IUPAC Name2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCOc2ccccc2OCCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C28H43N5O12/c34-24(35)17-30-7-5-29(6-8-31(18-25(36)37)10-12-32(11-9-30)19-26(38)39)13-15-44-22-3-1-2-4-23(22)45-16-14-33(20-27(40)41)21-28(42)43/h1-4H,5-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyQYDSYMCVERKKBN-UHFFFAOYSA-N
XLogP-1.61
TPSA221.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.68
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118005296
2-[carboxymethyl-[2-(2-chlorophenoxy)ethyl]amino]acetic acid
CID 63646826
2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-(2-iodo-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 138736147
2-[4-[2-(2,5-dimethylphenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521786
2-(aziridin-1-yl)acetic acid;2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid
CID 87329814
2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521824
2-[2-(dimethylamino)ethyl-[2-(2-methoxyphenoxy)ethyl]amino]acetic acid
CID 107425771
2-[4-(carboxymethyl)-7-[3-[carboxymethyl(2-oxopropyl)amino]propyl]-1,4,7-triazonan-1-yl]acetic acid
CID 121481551
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
N,N-dimethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 78792872
2-[4-[2-[bis(carboxymethyl)amino]-2-deuterioethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 175932653
phenyl 2-[4-(2-phenoxyethyl)piperazin-1-yl]acetate
CID 59382148

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 54672557) is 2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CCOc2ccccc2OCCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is QYDSYMCVERKKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O12/c34-24(35)17-30-7-5-29(6-8-31(18-25(36)37)10-12-32(11-9-30)19-26(38)39)13-15-44-22-3-1-2-4-23(22)45-16-14-33(20-27(40)41)21-28(42)43/h1-4H,5-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 641.68 g/mol, XLogP of -1.61, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]phenoxy]ethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 54672557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).