tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate

C29H39N3O6 — CID 22458710

About tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 22458710) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate
• PubChem CID: 22458710
• Molecular Formula: C29H39N3O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.28
• IUPAC Name: tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(N(C(=O)CN)C(=O)OC(C)(C)C)CC1COc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C29H39N3O6/c1-28(2,3)37-26(34)31-18-22(32(25(33)17-30)27(35)38-29(4,5)6)16-23(31)19-36-24-14-12-21(13-15-24)20-10-8-7-9-11-20/h7-15,22-23H,16-19,30H2,1-6H3
• InChIKey: LPKSNWMVBMTIIC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 111.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate (CID 22458710) is tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N(C(=O)CN)C(=O)OC(C)(C)C)CC1COc1ccc(-c2ccccc2)cc1.

What is the InChIKey of tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate?

The InChIKey is LPKSNWMVBMTIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-28(2,3)37-26(34)31-18-22(32(25(33)17-30)27(35)38-29(4,5)6)16-23(31)19-36-24-14-12-21(13-15-24)20-10-8-7-9-11-20/h7-15,22-23H,16-19,30H2,1-6H3.

What are the key properties of tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate?

tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22458710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).