tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C47H58N4O7 — CID 5020269

About tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 5020269) has the molecular formula C47H58N4O7 and a molecular weight of 791.00 g/mol. Its IUPAC name is tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 5020269
• Molecular Formula: C47H58N4O7
• Molecular Weight: 791.00 g/mol
• Exact Mass: 790.43
• IUPAC Name: tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)CCCCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C47H58N4O7/c1-47(2,3)58-45(55)41-16-11-27-51(41)30-37-28-42(34-21-19-32(31-52)20-22-34)57-46(56-37)35-25-23-33(24-26-35)38-13-8-7-12-36(38)29-49-43(53)17-5-4-6-18-44(54)50-40-15-10-9-14-39(40)48/h7-10,12-15,19-26,37,41-42,46,52H,4-6,11,16-18,27-31,48H2,1-3H3,(H,49,53)(H,50,54)
• InChIKey: AOYKPRZIEAEVTI-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 152.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.00
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 5020269) is tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)CCCCCC(=O)Nc3ccccc3N)cc2)O1.

What is the InChIKey of tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is AOYKPRZIEAEVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N4O7/c1-47(2,3)58-45(55)41-16-11-27-51(41)30-37-28-42(34-21-19-32(31-52)20-22-34)57-46(56-37)35-25-23-33(24-26-35)38-13-8-7-12-36(38)29-49-43(53)17-5-4-6-18-44(54)50-40-15-10-9-14-39(40)48/h7-10,12-15,19-26,37,41-42,46,52H,4-6,11,16-18,27-31,48H2,1-3H3,(H,49,53)(H,50,54).

What are the key properties of tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 791.00 g/mol, XLogP of 7.99, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 5020269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).