tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C39H48N6O6 — CID 20711397

About tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 20711397) has the molecular formula C39H48N6O6 and a molecular weight of 696.85 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 20711397
• Molecular Formula: C39H48N6O6
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.36
• IUPAC Name: tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C)(C(=O)N2CCCC2)c2ccc3ccccc3c2)cn1
• InChI: InChI=1S/C39H48N6O6/c1-37(2,3)51-36(49)43-38(4,5)34(47)41-31(25-50-24-27-14-8-7-9-15-27)33(46)42-32-23-45(26-40-32)39(6,35(48)44-20-12-13-21-44)30-19-18-28-16-10-11-17-29(28)22-30/h7-11,14-19,22-23,26,31H,12-13,20-21,24-25H2,1-6H3,(H,41,47)(H,42,46)(H,43,49)
• InChIKey: ISALQJMXDAAIRX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 143.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 20711397) is tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C)(C(=O)N2CCCC2)c2ccc3ccccc3c2)cn1.

What is the InChIKey of tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is ISALQJMXDAAIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O6/c1-37(2,3)51-36(49)43-38(4,5)34(47)41-31(25-50-24-27-14-8-7-9-15-27)33(46)42-32-23-45(26-40-32)39(6,35(48)44-20-12-13-21-44)30-19-18-28-16-10-11-17-29(28)22-30/h7-11,14-19,22-23,26,31H,12-13,20-21,24-25H2,1-6H3,(H,41,47)(H,42,46)(H,43,49).

What are the key properties of tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 696.85 g/mol, XLogP of 5.37, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-1-[[1-[[1-(2-naphthalen-2-yl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20711397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).