tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C39H50N4O7 — CID 5114217

About tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 5114217) has the molecular formula C39H50N4O7 and a molecular weight of 686.85 g/mol. Its IUPAC name is tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 5114217
• Molecular Formula: C39H50N4O7
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.37
• IUPAC Name: tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]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(CNC(=O)CCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C39H50N4O7/c1-39(2,3)50-37(47)33-10-7-21-43(33)24-30-22-34(28-17-15-27(25-44)16-18-28)49-38(48-30)29-19-13-26(14-20-29)23-41-35(45)11-6-12-36(46)42-32-9-5-4-8-31(32)40/h4-5,8-9,13-20,30,33-34,38,44H,6-7,10-12,21-25,40H2,1-3H3,(H,41,45)(H,42,46)
• InChIKey: IPTBJLFJVCTAND-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 152.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 5114217) is tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]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-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]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(CNC(=O)CCCC(=O)Nc3ccccc3N)cc2)O1.

What is the InChIKey of tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is IPTBJLFJVCTAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O7/c1-39(2,3)50-37(47)33-10-7-21-43(33)24-30-22-34(28-17-15-27(25-44)16-18-28)49-38(48-30)29-19-13-26(14-20-29)23-41-35(45)11-6-12-36(46)42-32-9-5-4-8-31(32)40/h4-5,8-9,13-20,30,33-34,38,44H,6-7,10-12,21-25,40H2,1-3H3,(H,41,45)(H,42,46).

What are the key properties of tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

tert-butyl 1-[[2-[4-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 686.85 g/mol, XLogP of 5.54, 13 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-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 5114217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).