2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C18H33N5O8 — CID 22131893

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCO)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H33N5O8/c24-10-1-19-15(25)11-20-2-4-21(12-16(26)27)6-8-23(14-18(30)31)9-7-22(5-3-20)13-17(28)29/h24H,1-14H2,(H,19,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyQCIBRTSFYKKTOB-UHFFFAOYSA-N
MW447.49 g/mol
LogP-3.43
Rot. Bonds10

About 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 22131893) has the molecular formula C18H33N5O8 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID22131893
Molecular FormulaC18H33N5O8
Molecular Weight447.49 g/mol
Exact Mass447.23
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCO)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H33N5O8/c24-10-1-19-15(25)11-20-2-4-21(12-16(26)27)6-8-23(14-18(30)31)9-7-22(5-3-20)13-17(28)29/h24H,1-14H2,(H,19,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyQCIBRTSFYKKTOB-UHFFFAOYSA-N
XLogP-3.43
TPSA174.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 5-3.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 22131893) is 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCO)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is QCIBRTSFYKKTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O8/c24-10-1-19-15(25)11-20-2-4-21(12-16(26)27)6-8-23(14-18(30)31)9-7-22(5-3-20)13-17(28)29/h24H,1-14H2,(H,19,25)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 447.49 g/mol, XLogP of -3.43, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-(2-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 22131893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).