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

C36H40N4O6 — CID 6702365

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

tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 6702365) has the molecular formula C36H40N4O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 6702365
• Molecular Formula: C36H40N4O6
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.29
• IUPAC Name: tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)c3cnc4ccccc4n3)c2)O1
• InChI: InChI=1S/C36H40N4O6/c1-36(2,3)46-34(43)31-12-7-17-40(31)21-27-19-32(24-15-13-23(22-41)14-16-24)45-35(44-27)25-8-6-9-26(18-25)38-33(42)30-20-37-28-10-4-5-11-29(28)39-30/h4-6,8-11,13-16,18,20,27,31-32,35,41H,7,12,17,19,21-22H2,1-3H3,(H,38,42)/t27-,31+,32+,35+/m1/s1
• InChIKey: SVQXQYQUWPJRPD-HISKTEHTSA-N
• XLogP: 5.73
• TPSA: 123.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 6702365) is tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)c3cnc4ccccc4n3)c2)O1.

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

The InChIKey is SVQXQYQUWPJRPD-HISKTEHTSA-N. The full InChI is InChI=1S/C36H40N4O6/c1-36(2,3)46-34(43)31-12-7-17-40(31)21-27-19-32(24-15-13-23(22-41)14-16-24)45-35(44-27)25-8-6-9-26(18-25)38-33(42)30-20-37-28-10-4-5-11-29(28)39-30/h4-6,8-11,13-16,18,20,27,31-32,35,41H,7,12,17,19,21-22H2,1-3H3,(H,38,42)/t27-,31+,32+,35+/m1/s1.

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

tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 624.74 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6702365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).