2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid

C17H29N5O8 — CID 23212206

IUPAC2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid
SMILESCCC1NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)N1
InChIInChI=1S/C17H29N5O8/c1-2-12-18-13(23)7-21(10-16(27)28)5-3-20(9-15(25)26)4-6-22(11-17(29)30)8-14(24)19-12/h12H,2-11H2,1H3,(H,18,23)(H,19,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyVIBJITXPFISLHW-UHFFFAOYSA-N
MW431.45 g/mol
LogP-2.87
Rot. Bonds7

About 2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid

2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid (PubChem CID 23212206) has the molecular formula C17H29N5O8 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid
PubChem CID23212206
Molecular FormulaC17H29N5O8
Molecular Weight431.45 g/mol
Exact Mass431.20
IUPAC Name2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid
SMILESCCC1NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)N1
InChIInChI=1S/C17H29N5O8/c1-2-12-18-13(23)7-21(10-16(27)28)5-3-20(9-15(25)26)4-6-22(11-17(29)30)8-14(24)19-12/h12H,2-11H2,1H3,(H,18,23)(H,19,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyVIBJITXPFISLHW-UHFFFAOYSA-N
XLogP-2.87
TPSA179.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 5-2.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid?
The IUPAC name of 2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid (CID 23212206) is 2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid.
What is the SMILES notation for 2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid?
The canonical SMILES for 2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid is CCC1NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)N1.
What is the InChIKey of 2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid?
The InChIKey is VIBJITXPFISLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O8/c1-2-12-18-13(23)7-21(10-16(27)28)5-3-20(9-15(25)26)4-6-22(11-17(29)30)8-14(24)19-12/h12H,2-11H2,1H3,(H,18,23)(H,19,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid?
2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid has a molecular weight of 431.45 g/mol, XLogP of -2.87, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,12-bis(carboxymethyl)-2-ethyl-4,14-dioxo-1,3,6,9,12-pentazacyclotetradec-9-yl]acetic acid is sourced from PubChem (CID 23212206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).