2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide

About 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide

2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide (PubChem CID 67138306) has the molecular formula C32H42BrN5O7 and a molecular weight of 688.62 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide.

Molecular Properties

Compound Name	2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
PubChem CID	67138306
Molecular Formula	C32H42BrN5O7
Molecular Weight	688.62 g/mol
Exact Mass	687.23
IUPAC Name	2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
SMILES	Br.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCC#N)c(OC(CCC)C(=O)O)c(C(C)(C)C)c1
InChI	InChI=1S/C32H41N5O7.BrH/c1-7-11-23(31(40)41)44-28-21(32(3,4)5)14-19(15-25(28)43-13-10-9-12-33)22(38)18-37-17-20-16-24(42-8-2)27(30(39)35-6)36-26(20)29(37)34;/h14-16,23,34H,7-11,13,17-18H2,1-6H3,(H,35,39)(H,40,41);1H/b34-29-;
InChIKey	RFMJMSIDISRFFU-UPWYNGQOSA-N
XLogP	5.05
TPSA	174.93 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	15
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.62
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?

The IUPAC name of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide (CID 67138306) is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide.

What is the SMILES notation for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?

The canonical SMILES for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCCCC#N)c(OC(CCC)C(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?

The InChIKey is RFMJMSIDISRFFU-UPWYNGQOSA-N. The full InChI is InChI=1S/C32H41N5O7.BrH/c1-7-11-23(31(40)41)44-28-21(32(3,4)5)14-19(15-25(28)43-13-10-9-12-33)22(38)18-37-17-20-16-24(42-8-2)27(30(39)35-6)36-26(20)29(37)34;/h14-16,23,34H,7-11,13,17-18H2,1-6H3,(H,35,39)(H,40,41);1H/b34-29-;.

What are the key properties of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?

2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide has a molecular weight of 688.62 g/mol, XLogP of 5.05, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 67138306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).