5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide

C33H41BrN4O5S — CID 67137947

IUPAC5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OCCCc2nccs2)c(OCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C33H40N4O5S.BrH/c1-33(2,3)24-17-23(26(38)20-37-19-22-11-12-25(21-9-10-21)36-30(22)32(37)34)18-27(31(24)42-14-5-4-8-29(39)40)41-15-6-7-28-35-13-16-43-28;/h11-13,16-18,21,34H,4-10,14-15,19-20H2,1-3H3,(H,39,40);1H/b34-32-;
InChIKeyAIWDKQFZMOOJFK-ALIUJCSMSA-N
MW685.68 g/mol
LogP6.96
Rot. Bonds15

About 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide

5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide (PubChem CID 67137947) has the molecular formula C33H41BrN4O5S and a molecular weight of 685.68 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide.

Molecular Properties

Compound Name5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide
PubChem CID67137947
Molecular FormulaC33H41BrN4O5S
Molecular Weight685.68 g/mol
Exact Mass684.20
IUPAC Name5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OCCCc2nccs2)c(OCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C33H40N4O5S.BrH/c1-33(2,3)24-17-23(26(38)20-37-19-22-11-12-25(21-9-10-21)36-30(22)32(37)34)18-27(31(24)42-14-5-4-8-29(39)40)41-15-6-7-28-35-13-16-43-28;/h11-13,16-18,21,34H,4-10,14-15,19-20H2,1-3H3,(H,39,40);1H/b34-32-;
InChIKeyAIWDKQFZMOOJFK-ALIUJCSMSA-N
XLogP6.96
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.68
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide?
The IUPAC name of 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide (CID 67137947) is 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide.
What is the SMILES notation for 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide?
The canonical SMILES for 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OCCCc2nccs2)c(OCCCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide?
The InChIKey is AIWDKQFZMOOJFK-ALIUJCSMSA-N. The full InChI is InChI=1S/C33H40N4O5S.BrH/c1-33(2,3)24-17-23(26(38)20-37-19-22-11-12-25(21-9-10-21)36-30(22)32(37)34)18-27(31(24)42-14-5-4-8-29(39)40)41-15-6-7-28-35-13-16-43-28;/h11-13,16-18,21,34H,4-10,14-15,19-20H2,1-3H3,(H,39,40);1H/b34-32-;.
What are the key properties of 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide?
5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide has a molecular weight of 685.68 g/mol, XLogP of 6.96, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 67137947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).