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

C35H49N3O7 — CID 6708004

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

tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 6708004) has the molecular formula C35H49N3O7 and a molecular weight of 623.79 g/mol. Its IUPAC name is tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-(6-acetamidohexanoylamino)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-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 6708004
• Molecular Formula: C35H49N3O7
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.36
• IUPAC Name: tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CC(=O)NCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CN3CCC[C@H]3C(=O)OC(C)(C)C)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C35H49N3O7/c1-24(40)36-19-7-5-6-10-32(41)37-28-17-15-27(16-18-28)34-43-29(21-31(44-34)26-13-11-25(23-39)12-14-26)22-38-20-8-9-30(38)33(42)45-35(2,3)4/h11-18,29-31,34,39H,5-10,19-23H2,1-4H3,(H,36,40)(H,37,41)/t29-,30+,31+,34+/m1/s1
• InChIKey: CGNUNOGKCKNMKW-ZOBNFCAWSA-N
• XLogP: 5.17
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-(6-acetamidohexanoylamino)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-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 6708004) is tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-(6-acetamidohexanoylamino)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-(6-acetamidohexanoylamino)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-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC(=O)NCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CN3CCC[C@H]3C(=O)OC(C)(C)C)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is CGNUNOGKCKNMKW-ZOBNFCAWSA-N. The full InChI is InChI=1S/C35H49N3O7/c1-24(40)36-19-7-5-6-10-32(41)37-28-17-15-27(16-18-28)34-43-29(21-31(44-34)26-13-11-25(23-39)12-14-26)22-38-20-8-9-30(38)33(42)45-35(2,3)4/h11-18,29-31,34,39H,5-10,19-23H2,1-4H3,(H,36,40)(H,37,41)/t29-,30+,31+,34+/m1/s1.

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

tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 623.79 g/mol, XLogP of 5.17, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6708004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).