2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid

C20H36N6O7 — CID 177035742

IUPAC2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
SMILESCC(=O)CCC(C(=O)O)N1CCN(CC(N)=O)CCN(CC(=O)O)CCN(CC(N)=O)CC1
InChIInChI=1S/C20H36N6O7/c1-15(27)2-3-16(20(32)33)26-10-8-23(12-17(21)28)4-6-25(14-19(30)31)7-5-24(9-11-26)13-18(22)29/h16H,2-14H2,1H3,(H2,21,28)(H2,22,29)(H,30,31)(H,32,33)
InChIKeyITOHJNMZALUFNO-UHFFFAOYSA-N
MW472.54 g/mol
LogP-2.91
Rot. Bonds11

About 2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid

2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid (PubChem CID 177035742) has the molecular formula C20H36N6O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid.

Molecular Properties

Compound Name2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
PubChem CID177035742
Molecular FormulaC20H36N6O7
Molecular Weight472.54 g/mol
Exact Mass472.26
IUPAC Name2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
SMILESCC(=O)CCC(C(=O)O)N1CCN(CC(N)=O)CCN(CC(=O)O)CCN(CC(N)=O)CC1
InChIInChI=1S/C20H36N6O7/c1-15(27)2-3-16(20(32)33)26-10-8-23(12-17(21)28)4-6-25(14-19(30)31)7-5-24(9-11-26)13-18(22)29/h16H,2-14H2,1H3,(H2,21,28)(H2,22,29)(H,30,31)(H,32,33)
InChIKeyITOHJNMZALUFNO-UHFFFAOYSA-N
XLogP-2.91
TPSA190.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 5-2.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
The IUPAC name of 2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid (CID 177035742) is 2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid.
What is the SMILES notation for 2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
The canonical SMILES for 2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid is CC(=O)CCC(C(=O)O)N1CCN(CC(N)=O)CCN(CC(=O)O)CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
The InChIKey is ITOHJNMZALUFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O7/c1-15(27)2-3-16(20(32)33)26-10-8-23(12-17(21)28)4-6-25(14-19(30)31)7-5-24(9-11-26)13-18(22)29/h16H,2-14H2,1H3,(H2,21,28)(H2,22,29)(H,30,31)(H,32,33).
What are the key properties of 2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid has a molecular weight of 472.54 g/mol, XLogP of -2.91, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid is sourced from PubChem (CID 177035742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).