tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate

C33H48N4O5 — CID 156808286

About tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate

tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate (PubChem CID 156808286) has the molecular formula C33H48N4O5 and a molecular weight of 580.77 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate
• PubChem CID: 156808286
• Molecular Formula: C33H48N4O5
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.36
• IUPAC Name: tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(CCCCCNC(=O)OC(C)(C)C)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C33H48N4O5/c1-23(2)27-18-28(30(39)19-29(27)38)31(40)37-21-25-10-9-24(17-26(25)22-37)20-36-15-13-35(14-16-36)12-8-6-7-11-34-32(41)42-33(3,4)5/h9-10,17-19,23,38-39H,6-8,11-16,20-22H2,1-5H3,(H,34,41)
• InChIKey: HMQSAWQMXHDCET-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 105.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate (CID 156808286) is tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(CCCCCNC(=O)OC(C)(C)C)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate?

The InChIKey is HMQSAWQMXHDCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O5/c1-23(2)27-18-28(30(39)19-29(27)38)31(40)37-21-25-10-9-24(17-26(25)22-37)20-36-15-13-35(14-16-36)12-8-6-7-11-34-32(41)42-33(3,4)5/h9-10,17-19,23,38-39H,6-8,11-16,20-22H2,1-5H3,(H,34,41).

What are the key properties of tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate?

tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate has a molecular weight of 580.77 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate is sourced from PubChem (CID 156808286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).