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

C35H49N3O7 — CID 4624253

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

tert-butyl 1-[[2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 4624253) has the molecular formula C35H49N3O7 and a molecular weight of 623.79 g/mol. Its IUPAC name is tert-butyl 1-[[2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 4624253
• Molecular Formula: C35H49N3O7
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.36
• IUPAC Name: tert-butyl 1-[[2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CN3CCCC3C(=O)OC(C)(C)C)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C35H49N3O7/c1-24(40)36-18-7-5-6-13-32(41)37-28-11-8-10-27(20-28)34-43-29(21-31(44-34)26-16-14-25(23-39)15-17-26)22-38-19-9-12-30(38)33(42)45-35(2,3)4/h8,10-11,14-17,20,29-31,34,39H,5-7,9,12-13,18-19,21-23H2,1-4H3,(H,36,40)(H,37,41)
• InChIKey: PKYPXMIQMWOZTC-UHFFFAOYSA-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 1-[[2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl 1-[[2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 4624253) is tert-butyl 1-[[2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for tert-butyl 1-[[2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CN3CCCC3C(=O)OC(C)(C)C)CC(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is PKYPXMIQMWOZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O7/c1-24(40)36-18-7-5-6-13-32(41)37-28-11-8-10-27(20-28)34-43-29(21-31(44-34)26-16-14-25(23-39)15-17-26)22-38-19-9-12-30(38)33(42)45-35(2,3)4/h8,10-11,14-17,20,29-31,34,39H,5-7,9,12-13,18-19,21-23H2,1-4H3,(H,36,40)(H,37,41).

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

tert-butyl 1-[[2-[3-(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 1-[[2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 4624253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).