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

C36H40N2O7 — CID 6705889

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

tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 6705889) has the molecular formula C36H40N2O7 and a molecular weight of 612.72 g/mol. Its IUPAC name is tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 6705889
• Molecular Formula: C36H40N2O7
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.28
• IUPAC Name: tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: C[C@@H]1[C@H](CN2CCC[C@H]2C(=O)OC(C)(C)C)O[C@H](c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C36H40N2O7/c1-22-30(20-37-19-7-10-29(37)34(42)45-36(2,3)4)43-35(44-31(22)24-13-11-23(21-39)12-14-24)25-15-17-26(18-16-25)38-32(40)27-8-5-6-9-28(27)33(38)41/h5-6,8-9,11-18,22,29-31,35,39H,7,10,19-21H2,1-4H3/t22-,29+,30+,31+,35+/m1/s1
• InChIKey: MMTPICHMAMDBNR-MVYIRVJISA-N
• XLogP: 5.58
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 6705889) is tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is C[C@@H]1[C@H](CN2CCC[C@H]2C(=O)OC(C)(C)C)O[C@H](c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O[C@@H]1c1ccc(CO)cc1.

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

The InChIKey is MMTPICHMAMDBNR-MVYIRVJISA-N. The full InChI is InChI=1S/C36H40N2O7/c1-22-30(20-37-19-7-10-29(37)34(42)45-36(2,3)4)43-35(44-31(22)24-13-11-23(21-39)12-14-24)25-15-17-26(18-16-25)38-32(40)27-8-5-6-9-28(27)33(38)41/h5-6,8-9,11-18,22,29-31,35,39H,7,10,19-21H2,1-4H3/t22-,29+,30+,31+,35+/m1/s1.

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

tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 612.72 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6705889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).