2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C40H78N6O14 — CID 171804051

IUPAC2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNCN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C40H78N6O14/c1-37(2)4-3-5-38(48)42-7-19-54-21-23-56-25-27-58-29-31-60-33-32-59-30-28-57-26-24-55-22-20-53-18-6-41-36-46-14-9-43(16-17-47)8-10-44(34-39(49)50)11-12-45(13-15-46)35-40(51)52/h17,37,41H,3-16,18-36H2,1-2H3,(H,42,48)(H,49,50)(H,51,52)
InChIKeyYCVZZDRRERGMHZ-UHFFFAOYSA-N
MW867.09 g/mol
LogP-0.80
Rot. Bonds39

About 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171804051) has the molecular formula C40H78N6O14 and a molecular weight of 867.09 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID171804051
Molecular FormulaC40H78N6O14
Molecular Weight867.09 g/mol
Exact Mass866.56
IUPAC Name2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNCN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C40H78N6O14/c1-37(2)4-3-5-38(48)42-7-19-54-21-23-56-25-27-58-29-31-60-33-32-59-30-28-57-26-24-55-22-20-53-18-6-41-36-46-14-9-43(16-17-47)8-10-44(34-39(49)50)11-12-45(13-15-46)35-40(51)52/h17,37,41H,3-16,18-36H2,1-2H3,(H,42,48)(H,49,50)(H,51,52)
InChIKeyYCVZZDRRERGMHZ-UHFFFAOYSA-N
XLogP-0.80
TPSA219.60 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.09
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-(carboxymethyl)-7-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177167111
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508120
2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171640085
2-[4-(carboxymethyl)-7-[2-[2-[methyl-[2-(4-methylpentanoylamino)ethyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171804018
2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol
CID 171640084
2-[7-(carboxymethyl)-4-[[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hydrazinyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175636717
2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155715635
5-oxo-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 171508424
2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175614418
2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane
CID 166167811
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177276720
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142103620

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171804051) is 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNCN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is YCVZZDRRERGMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N6O14/c1-37(2)4-3-5-38(48)42-7-19-54-21-23-56-25-27-58-29-31-60-33-32-59-30-28-57-26-24-55-22-20-53-18-6-41-36-46-14-9-43(16-17-47)8-10-44(34-39(49)50)11-12-45(13-15-46)35-40(51)52/h17,37,41H,3-16,18-36H2,1-2H3,(H,42,48)(H,49,50)(H,51,52).
What are the key properties of 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 867.09 g/mol, XLogP of -0.80, 39 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(5-methylhexanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171804051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).