5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide

C34H46BrN5O7 — CID 67138430

About 5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide

5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide (PubChem CID 67138430) has the molecular formula C34H46BrN5O7 and a molecular weight of 716.67 g/mol. Its IUPAC name is 5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
• PubChem CID: 67138430
• Molecular Formula: C34H46BrN5O7
• Molecular Weight: 716.67 g/mol
• Exact Mass: 715.26
• IUPAC Name: 5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(C(N)=O)C2)c(OCCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C34H45N5O7.BrH/c1-6-45-28-15-22-18-39(31(35)23(22)16-24(28)33(44)37-5)19-27(40)21-13-25(34(2,3)4)30(46-12-8-7-9-29(41)42)26(14-21)38-11-10-20(17-38)32(36)43;/h13-16,20,35H,6-12,17-19H2,1-5H3,(H2,36,43)(H,37,44)(H,41,42);1H/b35-31-
• InChIKey: YCZCRPRSRIEODU-FNFIKTCXSA-N
• XLogP: 4.29
• TPSA: 175.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.67
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?

The IUPAC name of 5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide (CID 67138430) is 5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide.

What is the SMILES notation for 5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?

The canonical SMILES for 5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(C(N)=O)C2)c(OCCCCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?

The InChIKey is YCZCRPRSRIEODU-FNFIKTCXSA-N. The full InChI is InChI=1S/C34H45N5O7.BrH/c1-6-45-28-15-22-18-39(31(35)23(22)16-24(28)33(44)37-5)19-27(40)21-13-25(34(2,3)4)30(46-12-8-7-9-29(41)42)26(14-21)38-11-10-20(17-38)32(36)43;/h13-16,20,35H,6-12,17-19H2,1-5H3,(H2,36,43)(H,37,44)(H,41,42);1H/b35-31-;.

What are the key properties of 5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide?

5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide has a molecular weight of 716.67 g/mol, XLogP of 4.29, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-tert-butyl-6-(3-carbamoylpyrrolidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 67138430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).