tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H45N3O5 — CID 18217020

About tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18217020) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18217020
• Molecular Formula: C31H45N3O5
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.34
• IUPAC Name: tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)c(C)c1
• InChI: InChI=1S/C31H45N3O5/c1-10-31(8,9)34(26(27(36)32-20(2)3)23-16-17-25(35)21(4)18-23)28(37)24(19-22-14-12-11-13-15-22)33-29(38)39-30(5,6)7/h11-18,20,24,26,35H,10,19H2,1-9H3,(H,32,36)(H,33,38)
• InChIKey: CHVAJFOHSDYREW-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18217020) is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is CHVAJFOHSDYREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-10-31(8,9)34(26(27(36)32-20(2)3)23-16-17-25(35)21(4)18-23)28(37)24(19-22-14-12-11-13-15-22)33-29(38)39-30(5,6)7/h11-18,20,24,26,35H,10,19H2,1-9H3,(H,32,36)(H,33,38).

What are the key properties of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 539.72 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18217020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).