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

C47H53N3O9 — CID 6691372

About tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]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-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 6691372) has the molecular formula C47H53N3O9 and a molecular weight of 803.95 g/mol. Its IUPAC name is tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]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-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 6691372
• Molecular Formula: C47H53N3O9
• Molecular Weight: 803.95 g/mol
• Exact Mass: 803.38
• IUPAC Name: tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CN3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)O[C@H]1CN1CCC[C@H]1C(=O)OC(C)(C)C
• InChI: InChI=1S/C47H53N3O9/c1-30-40(27-49-24-10-15-39(49)44(54)59-47(2,3)4)57-45(58-42(30)34-18-16-31(28-51)17-19-34)35-22-20-33(21-23-35)37-14-9-8-13-36(37)26-50-41(52)25-38(43(50)53)48-46(55)56-29-32-11-6-5-7-12-32/h5-9,11-14,16-23,30,38-40,42,45,51H,10,15,24-29H2,1-4H3,(H,48,55)/t30-,38?,39+,40+,42?,45+/m1/s1
• InChIKey: FOYWKCAUDIDDMY-WPXZGBQOSA-N
• XLogP: 7.00
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.95
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]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-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 6691372) is tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]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-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]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-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CN3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)O[C@H]1CN1CCC[C@H]1C(=O)OC(C)(C)C.

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

The InChIKey is FOYWKCAUDIDDMY-WPXZGBQOSA-N. The full InChI is InChI=1S/C47H53N3O9/c1-30-40(27-49-24-10-15-39(49)44(54)59-47(2,3)4)57-45(58-42(30)34-18-16-31(28-51)17-19-34)35-22-20-33(21-23-35)37-14-9-8-13-36(37)26-50-41(52)25-38(43(50)53)48-46(55)56-29-32-11-6-5-7-12-32/h5-9,11-14,16-23,30,38-40,42,45,51H,10,15,24-29H2,1-4H3,(H,48,55)/t30-,38?,39+,40+,42?,45+/m1/s1.

What are the key properties of tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]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-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 803.95 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6691372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).