2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C19H30N5O8-3 — CID 21305870

IUPAC2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESO=CCCNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1
InChIInChI=1S/C19H33N5O8/c25-11-1-2-20-16(26)12-21-3-5-22(13-17(27)28)7-9-24(15-19(31)32)10-8-23(6-4-21)14-18(29)30/h11H,1-10,12-15H2,(H,20,26)(H,27,28)(H,29,30)(H,31,32)/p-3
InChIKeyWJNGFMIBHFAJPS-UHFFFAOYSA-K
MW456.48 g/mol
LogP-6.84
Rot. Bonds11

About 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 21305870) has the molecular formula C19H30N5O8-3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Name2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID21305870
Molecular FormulaC19H30N5O8-3
Molecular Weight456.48 g/mol
Exact Mass456.21
IUPAC Name2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESO=CCCNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1
InChIInChI=1S/C19H33N5O8/c25-11-1-2-20-16(26)12-21-3-5-22(13-17(27)28)7-9-24(15-19(31)32)10-8-23(6-4-21)14-18(29)30/h11H,1-10,12-15H2,(H,20,26)(H,27,28)(H,29,30)(H,31,32)/p-3
InChIKeyWJNGFMIBHFAJPS-UHFFFAOYSA-K
XLogP-6.84
TPSA179.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 5-6.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 21305870) is 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is O=CCCNC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.
What is the InChIKey of 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is WJNGFMIBHFAJPS-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H33N5O8/c25-11-1-2-20-16(26)12-21-3-5-22(13-17(27)28)7-9-24(15-19(31)32)10-8-23(6-4-21)14-18(29)30/h11H,1-10,12-15H2,(H,20,26)(H,27,28)(H,29,30)(H,31,32)/p-3.
What are the key properties of 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 456.48 g/mol, XLogP of -6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-(3-oxopropylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 21305870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).