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

C36H44N6O6 — CID 20711496

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

tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 20711496) has the molecular formula C36H44N6O6 and a molecular weight of 656.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 20711496
• Molecular Formula: C36H44N6O6
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.33
• IUPAC Name: tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CN(C)C(=O)C(c1ccc2ccccc2c1)n1cnc(NC(=O)C(COCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C36H44N6O6/c1-35(2,3)48-34(46)40-36(4,5)33(45)38-28(22-47-21-24-13-9-8-10-14-24)31(43)39-29-20-42(23-37-29)30(32(44)41(6)7)27-18-17-25-15-11-12-16-26(25)19-27/h8-20,23,28,30H,21-22H2,1-7H3,(H,38,45)(H,39,43)(H,40,46)
• InChIKey: AZSFSCADBCJPLE-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 143.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 20711496) is tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CN(C)C(=O)C(c1ccc2ccccc2c1)n1cnc(NC(=O)C(COCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1.

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

The InChIKey is AZSFSCADBCJPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6/c1-35(2,3)48-34(46)40-36(4,5)33(45)38-28(22-47-21-24-13-9-8-10-14-24)31(43)39-29-20-42(23-37-29)30(32(44)41(6)7)27-18-17-25-15-11-12-16-26(25)19-27/h8-20,23,28,30H,21-22H2,1-7H3,(H,38,45)(H,39,43)(H,40,46).

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

tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 656.78 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-[[1-[2-(dimethylamino)-1-naphthalen-2-yl-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20711496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).