tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C34H42N2O7S — CID 5005514

About tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 5005514) has the molecular formula C34H42N2O7S and a molecular weight of 622.78 g/mol. Its IUPAC name is tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 5005514
• Molecular Formula: C34H42N2O7S
• Molecular Weight: 622.78 g/mol
• Exact Mass: 622.27
• IUPAC Name: tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CC1C(CN2CCCC2C(=O)OC(C)(C)C)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C34H42N2O7S/c1-23-30(21-36-19-9-14-29(36)32(38)43-34(2,3)4)41-33(42-31(23)25-17-15-24(22-37)16-18-25)26-10-8-11-27(20-26)35-44(39,40)28-12-6-5-7-13-28/h5-8,10-13,15-18,20,23,29-31,33,35,37H,9,14,19,21-22H2,1-4H3
• InChIKey: CRJLNIXABPHEGJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.78
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 5005514) is tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC1C(CN2CCCC2C(=O)OC(C)(C)C)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is CRJLNIXABPHEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O7S/c1-23-30(21-36-19-9-14-29(36)32(38)43-34(2,3)4)41-33(42-31(23)25-17-15-24(22-37)16-18-25)26-10-8-11-27(20-26)35-44(39,40)28-12-6-5-7-13-28/h5-8,10-13,15-18,20,23,29-31,33,35,37H,9,14,19,21-22H2,1-4H3.

What are the key properties of tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 622.78 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 5005514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).