2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid

C22H38N6O10 — CID 167073101

IUPAC2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H38N6O10/c29-17(23-12-18(30)24-13-19(31)32)2-1-3-25-4-6-26(14-20(33)34)8-10-28(16-22(37)38)11-9-27(7-5-25)15-21(35)36/h1-16H2,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyBAKIKHJKOHHWLE-UHFFFAOYSA-N
MW546.58 g/mol
LogP-3.44
Rot. Bonds14

About 2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid

2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid (PubChem CID 167073101) has the molecular formula C22H38N6O10 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid
PubChem CID167073101
Molecular FormulaC22H38N6O10
Molecular Weight546.58 g/mol
Exact Mass546.26
IUPAC Name2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H38N6O10/c29-17(23-12-18(30)24-13-19(31)32)2-1-3-25-4-6-26(14-20(33)34)8-10-28(16-22(37)38)11-9-27(7-5-25)15-21(35)36/h1-16H2,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyBAKIKHJKOHHWLE-UHFFFAOYSA-N
XLogP-3.44
TPSA220.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 5-3.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid
CID 63892098
2-[3-(azepan-1-yl)propanoylamino]acetic acid
CID 52983762
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167457655
2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid
CID 121497297
2-[[7-(carboxymethylamino)-7-oxoheptanoyl]amino]acetic acid
CID 15168777
2-(3-morpholin-4-ylpropanoylamino)acetic acid
CID 110834638
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167457689
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-[[2-(pentanoylamino)acetyl]amino]acetic acid
CID 43387772
2-[4-(3-aminopropyl)piperazin-1-yl]acetic acid
CID 63653557
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]acetic acid
CID 82041147

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid (CID 167073101) is 2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid?
The InChIKey is BAKIKHJKOHHWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O10/c29-17(23-12-18(30)24-13-19(31)32)2-1-3-25-4-6-26(14-20(33)34)8-10-28(16-22(37)38)11-9-27(7-5-25)15-21(35)36/h1-16H2,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid?
2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid has a molecular weight of 546.58 g/mol, XLogP of -3.44, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 167073101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).