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

C29H37BrN4O5 — CID 67139019

IUPAC5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(NC(C)=O)c(OCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C29H36N4O5.BrH/c1-17(34)31-23-14-20(13-21(29(2,3)4)27(23)38-12-6-5-7-25(36)37)24(35)16-33-15-19-10-11-22(18-8-9-18)32-26(19)28(33)30;/h10-11,13-14,18,30H,5-9,12,15-16H2,1-4H3,(H,31,34)(H,36,37);1H/b30-28-;
InChIKeyJFQZCCBEGNURBW-QIRPVNSRSA-N
MW601.54 g/mol
LogP5.45
Rot. Bonds11

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

5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide (PubChem CID 67139019) has the molecular formula C29H37BrN4O5 and a molecular weight of 601.54 g/mol. Its IUPAC name is 5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide.

Molecular Properties

Compound Name5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide
PubChem CID67139019
Molecular FormulaC29H37BrN4O5
Molecular Weight601.54 g/mol
Exact Mass600.19
IUPAC Name5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(NC(C)=O)c(OCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C29H36N4O5.BrH/c1-17(34)31-23-14-20(13-21(29(2,3)4)27(23)38-12-6-5-7-25(36)37)24(35)16-33-15-19-10-11-22(18-8-9-18)32-26(19)28(33)30;/h10-11,13-14,18,30H,5-9,12,15-16H2,1-4H3,(H,31,34)(H,36,37);1H/b30-28-;
InChIKeyJFQZCCBEGNURBW-QIRPVNSRSA-N
XLogP5.45
TPSA132.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.54
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide?
The IUPAC name of 5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide (CID 67139019) is 5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide.
What is the SMILES notation for 5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide?
The canonical SMILES for 5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(NC(C)=O)c(OCCCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide?
The InChIKey is JFQZCCBEGNURBW-QIRPVNSRSA-N. The full InChI is InChI=1S/C29H36N4O5.BrH/c1-17(34)31-23-14-20(13-21(29(2,3)4)27(23)38-12-6-5-7-25(36)37)24(35)16-33-15-19-10-11-22(18-8-9-18)32-26(19)28(33)30;/h10-11,13-14,18,30H,5-9,12,15-16H2,1-4H3,(H,31,34)(H,36,37);1H/b30-28-;.
What are the key properties of 5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide?
5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide has a molecular weight of 601.54 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 67139019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).