2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide

About 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide

2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide (PubChem CID 87284729) has the molecular formula C28H35BrN4O5 and a molecular weight of 587.52 g/mol. Its IUPAC name is 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide.

Molecular Properties

Compound Name	2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide
PubChem CID	87284729
Molecular Formula	C28H35BrN4O5
Molecular Weight	587.52 g/mol
Exact Mass	586.18
IUPAC Name	2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide
SMILES	Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(O)c(C(C)(C)C)c1
InChI	InChI=1S/C28H34N4O5.BrH/c1-28(2,3)20-10-18(11-22(26(20)36)31-9-8-19(13-31)37-15-24(34)35)23(33)14-32-12-17-6-7-21(16-4-5-16)30-25(17)27(32)29;/h6-7,10-11,16,19,29,36H,4-5,8-9,12-15H2,1-3H3,(H,34,35);1H/b29-27-;
InChIKey	SDNWVKWZMSTJDK-QFOGJQNBSA-N
XLogP	4.24
TPSA	127.05 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.52
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide?

The IUPAC name of 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide (CID 87284729) is 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide.

What is the SMILES notation for 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide?

The canonical SMILES for 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide?

The InChIKey is SDNWVKWZMSTJDK-QFOGJQNBSA-N. The full InChI is InChI=1S/C28H34N4O5.BrH/c1-28(2,3)20-10-18(11-22(26(20)36)31-9-8-19(13-31)37-15-24(34)35)23(33)14-32-12-17-6-7-21(16-4-5-16)30-25(17)27(32)29;/h6-7,10-11,16,19,29,36H,4-5,8-9,12-15H2,1-3H3,(H,34,35);1H/b29-27-;.

What are the key properties of 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide?

2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide has a molecular weight of 587.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide is sourced from PubChem (CID 87284729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).