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

C34H42N2O5 — CID 6702400

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

tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 6702400) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 6702400
• Molecular Formula: C34H42N2O5
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.31
• IUPAC Name: tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)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](c2ccc(-c3cccc(CN)c3)cc2)O1
• InChI: InChI=1S/C34H42N2O5/c1-34(2,3)41-32(38)30-8-5-17-36(30)21-29-19-31(26-11-9-23(22-37)10-12-26)40-33(39-29)27-15-13-25(14-16-27)28-7-4-6-24(18-28)20-35/h4,6-7,9-16,18,29-31,33,37H,5,8,17,19-22,35H2,1-3H3/t29-,30+,31+,33+/m1/s1
• InChIKey: LKNHDFCMKLKKAE-VMUUGTOHSA-N
• XLogP: 5.66
• TPSA: 94.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 6702400) is tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)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](c2ccc(-c3cccc(CN)c3)cc2)O1.

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

The InChIKey is LKNHDFCMKLKKAE-VMUUGTOHSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-34(2,3)41-32(38)30-8-5-17-36(30)21-29-19-31(26-11-9-23(22-37)10-12-26)40-33(39-29)27-15-13-25(14-16-27)28-7-4-6-24(18-28)20-35/h4,6-7,9-16,18,29-31,33,37H,5,8,17,19-22,35H2,1-3H3/t29-,30+,31+,33+/m1/s1.

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

tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 558.72 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6702400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).