2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid

C20H27N5O8 — CID 102522219

IUPAC2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)CN(CC(=O)O)CC1
InChIInChI=1S/C20H27N5O8/c26-16-9-24(12-19(30)31)7-5-23(11-18(28)29)6-8-25(13-20(32)33)10-17(27)22-15-4-2-1-3-14(15)21-16/h1-4H,5-13H2,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyBQKUXMUPVLAKCW-UHFFFAOYSA-N
MW465.46 g/mol
LogP-1.26
Rot. Bonds6

About 2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid

2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid (PubChem CID 102522219) has the molecular formula C20H27N5O8 and a molecular weight of 465.46 g/mol. Its IUPAC name is 2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid.

Molecular Properties

Compound Name2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid
PubChem CID102522219
Molecular FormulaC20H27N5O8
Molecular Weight465.46 g/mol
Exact Mass465.19
IUPAC Name2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)CN(CC(=O)O)CC1
InChIInChI=1S/C20H27N5O8/c26-16-9-24(12-19(30)31)7-5-23(11-18(28)29)6-8-25(13-20(32)33)10-17(27)22-15-4-2-1-3-14(15)21-16/h1-4H,5-13H2,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyBQKUXMUPVLAKCW-UHFFFAOYSA-N
XLogP-1.26
TPSA179.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid?
The IUPAC name of 2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid (CID 102522219) is 2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid.
What is the SMILES notation for 2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid?
The canonical SMILES for 2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)CN(CC(=O)O)CC1.
What is the InChIKey of 2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid?
The InChIKey is BQKUXMUPVLAKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O8/c26-16-9-24(12-19(30)31)7-5-23(11-18(28)29)6-8-25(13-20(32)33)10-17(27)22-15-4-2-1-3-14(15)21-16/h1-4H,5-13H2,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid?
2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid has a molecular weight of 465.46 g/mol, XLogP of -1.26, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid is sourced from PubChem (CID 102522219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).