2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid

C24H40N6O6 — CID 101188136

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1ccc(CN2CCNCCNCCNCC2)cc1)CC(=O)O
InChIInChI=1S/C24H40N6O6/c31-22(32)17-29(13-14-30(18-23(33)34)19-24(35)36)16-21-3-1-20(2-4-21)15-28-11-9-26-7-5-25-6-8-27-10-12-28/h1-4,25-27H,5-19H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyPVRSHGSZJQIMAJ-UHFFFAOYSA-N
MW508.62 g/mol
LogP-1.37
Rot. Bonds13

About 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid (PubChem CID 101188136) has the molecular formula C24H40N6O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid
PubChem CID101188136
Molecular FormulaC24H40N6O6
Molecular Weight508.62 g/mol
Exact Mass508.30
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1ccc(CN2CCNCCNCCNCC2)cc1)CC(=O)O
InChIInChI=1S/C24H40N6O6/c31-22(32)17-29(13-14-30(18-23(33)34)19-24(35)36)16-21-3-1-20(2-4-21)15-28-11-9-26-7-5-25-6-8-27-10-12-28/h1-4,25-27H,5-19H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyPVRSHGSZJQIMAJ-UHFFFAOYSA-N
XLogP-1.37
TPSA157.71 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 5-1.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
CID 87378452
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[1-[4-(piperazin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117438634
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
2-hydroxy-2-[4-(piperazin-1-ylmethyl)phenyl]acetic acid
CID 117379200
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid
CID 117444732
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
azane;1-benzylpiperazine
CID 174866973

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid (CID 101188136) is 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)Cc1ccc(CN2CCNCCNCCNCC2)cc1)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is PVRSHGSZJQIMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O6/c31-22(32)17-29(13-14-30(18-23(33)34)19-24(35)36)16-21-3-1-20(2-4-21)15-28-11-9-26-7-5-25-6-8-27-10-12-28/h1-4,25-27H,5-19H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 508.62 g/mol, XLogP of -1.37, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 101188136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).