tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H51N3O4 — CID 18217530

About tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18217530) has the molecular formula C34H51N3O4 and a molecular weight of 565.80 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18217530
• Molecular Formula: C34H51N3O4
• Molecular Weight: 565.80 g/mol
• Exact Mass: 565.39
• IUPAC Name: tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1C
• InChI: InChI=1S/C34H51N3O4/c1-22(2)19-20-25(6)37(30(31(38)35-23(3)4)28-18-14-15-24(5)26(28)7)32(39)29(21-27-16-12-11-13-17-27)36-33(40)41-34(8,9)10/h11-18,22-23,25,29-30H,19-21H2,1-10H3,(H,35,38)(H,36,40)
• InChIKey: GRGUZEOMDAUJBW-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.80
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18217530) is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1C.

What is the InChIKey of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is GRGUZEOMDAUJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O4/c1-22(2)19-20-25(6)37(30(31(38)35-23(3)4)28-18-14-15-24(5)26(28)7)32(39)29(21-27-16-12-11-13-17-27)36-33(40)41-34(8,9)10/h11-18,22-23,25,29-30H,19-21H2,1-10H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 565.80 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18217530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).