2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C19H32N4O8 — CID 69017971

IUPAC2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC2CCC(=O)O2)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H32N4O8/c24-16(25)12-21-5-3-20(11-15-1-2-19(30)31-15)4-6-22(13-17(26)27)8-10-23(9-7-21)14-18(28)29/h15H,1-14H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyHJVYUICSHNJZDB-UHFFFAOYSA-N
MW444.49 g/mol
LogP-1.83
Rot. Bonds8

About 2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 69017971) has the molecular formula C19H32N4O8 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID69017971
Molecular FormulaC19H32N4O8
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC2CCC(=O)O2)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H32N4O8/c24-16(25)12-21-5-3-20(11-15-1-2-19(30)31-15)4-6-22(13-17(26)27)8-10-23(9-7-21)14-18(28)29/h15H,1-14H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyHJVYUICSHNJZDB-UHFFFAOYSA-N
XLogP-1.83
TPSA151.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 5-1.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 69017971) is 2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC2CCC(=O)O2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is HJVYUICSHNJZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O8/c24-16(25)12-21-5-3-20(11-15-1-2-19(30)31-15)4-6-22(13-17(26)27)8-10-23(9-7-21)14-18(28)29/h15H,1-14H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 444.49 g/mol, XLogP of -1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[(5-oxooxolan-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 69017971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).