4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide

C33H40BrN3O5S — CID 67139462

IUPAC4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OCCCc2cccs2)c(OCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C33H39N3O5S.BrH/c1-33(2,3)25-17-23(27(37)20-36-19-22-12-13-26(21-10-11-21)35-30(22)32(36)34)18-28(31(25)41-15-5-9-29(38)39)40-14-4-7-24-8-6-16-42-24;/h6,8,12-13,16-18,21,34H,4-5,7,9-11,14-15,19-20H2,1-3H3,(H,38,39);1H/b34-32-;
InChIKeyZKRUXEQYNMPGCR-ALIUJCSMSA-N
MW670.67 g/mol
LogP7.17
Rot. Bonds14

About 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide

4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide (PubChem CID 67139462) has the molecular formula C33H40BrN3O5S and a molecular weight of 670.67 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide.

Molecular Properties

Compound Name4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide
PubChem CID67139462
Molecular FormulaC33H40BrN3O5S
Molecular Weight670.67 g/mol
Exact Mass669.19
IUPAC Name4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OCCCc2cccs2)c(OCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C33H39N3O5S.BrH/c1-33(2,3)25-17-23(27(37)20-36-19-22-12-13-26(21-10-11-21)35-30(22)32(36)34)18-28(31(25)41-15-5-9-29(38)39)40-14-4-7-24-8-6-16-42-24;/h6,8,12-13,16-18,21,34H,4-5,7,9-11,14-15,19-20H2,1-3H3,(H,38,39);1H/b34-32-;
InChIKeyZKRUXEQYNMPGCR-ALIUJCSMSA-N
XLogP7.17
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.67
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide?
The IUPAC name of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide (CID 67139462) is 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide.
What is the SMILES notation for 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide?
The canonical SMILES for 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OCCCc2cccs2)c(OCCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide?
The InChIKey is ZKRUXEQYNMPGCR-ALIUJCSMSA-N. The full InChI is InChI=1S/C33H39N3O5S.BrH/c1-33(2,3)25-17-23(27(37)20-36-19-22-12-13-26(21-10-11-21)35-30(22)32(36)34)18-28(31(25)41-15-5-9-29(38)39)40-14-4-7-24-8-6-16-42-24;/h6,8,12-13,16-18,21,34H,4-5,7,9-11,14-15,19-20H2,1-3H3,(H,38,39);1H/b34-32-;.
What are the key properties of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide?
4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide has a molecular weight of 670.67 g/mol, XLogP of 7.17, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide is sourced from PubChem (CID 67139462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).