[(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate

C45H68N4O7 — CID 159526910

About [(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate

[(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate (PubChem CID 159526910) has the molecular formula C45H68N4O7 and a molecular weight of 777.06 g/mol. Its IUPAC name is [(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate.

Molecular Properties

• Compound Name: [(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate
• PubChem CID: 159526910
• Molecular Formula: C45H68N4O7
• Molecular Weight: 777.06 g/mol
• Exact Mass: 776.51
• IUPAC Name: [(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate
• SMILES: Cc1ccc(CCCC(=O)c2ccc(CC[C@]3(C)CO[C@H](C(C)(C)C)N3COC=O)n2C)cc1.Cn1cccc1CC[C@]1(C)CO[C@H](C(C)(C)C)N1COC=O
• InChI: InChI=1S/C28H40N2O4.C17H28N2O3/c1-21-10-12-22(13-11-21)8-7-9-25(32)24-15-14-23(29(24)6)16-17-28(5)18-34-26(27(2,3)4)30(28)19-33-20-31;1-16(2,3)15-19(12-21-13-20)17(4,11-22-15)9-8-14-7-6-10-18(14)5/h10-15,20,26H,7-9,16-19H2,1-6H3;6-7,10,13,15H,8-9,11-12H2,1-5H3/t26-,28-;15-,17-/m11/s1
• InChIKey: MCMRSNDTRYFTOR-TVJOPVELSA-N
• XLogP: 7.62
• TPSA: 104.47 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.06
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate?

The IUPAC name of [(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate (CID 159526910) is [(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate.

What is the SMILES notation for [(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate?

The canonical SMILES for [(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate is Cc1ccc(CCCC(=O)c2ccc(CC[C@]3(C)CO[C@H](C(C)(C)C)N3COC=O)n2C)cc1.Cn1cccc1CC[C@]1(C)CO[C@H](C(C)(C)C)N1COC=O.

What is the InChIKey of [(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate?

The InChIKey is MCMRSNDTRYFTOR-TVJOPVELSA-N. The full InChI is InChI=1S/C28H40N2O4.C17H28N2O3/c1-21-10-12-22(13-11-21)8-7-9-25(32)24-15-14-23(29(24)6)16-17-28(5)18-34-26(27(2,3)4)30(28)19-33-20-31;1-16(2,3)15-19(12-21-13-20)17(4,11-22-15)9-8-14-7-6-10-18(14)5/h10-15,20,26H,7-9,16-19H2,1-6H3;6-7,10,13,15H,8-9,11-12H2,1-5H3/t26-,28-;15-,17-/m11/s1.

What are the key properties of [(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate?

[(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate has a molecular weight of 777.06 g/mol, XLogP of 7.62, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-2-tert-butyl-4-methyl-4-[2-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]ethyl]-1,3-oxazolidin-3-yl]methyl formate;[(2R,4R)-2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidin-3-yl]methyl formate is sourced from PubChem (CID 159526910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).