tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C30H43N3O5 — CID 18036048

About tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18036048) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18036048
• Molecular Formula: C30H43N3O5
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.32
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CC)cc1
• InChI: InChI=1S/C30H43N3O5/c1-9-21(5)33(28(36)24(18-34)31-29(37)38-30(6,7)8)26(23-16-14-22(10-2)15-17-23)27(35)32-25-19(3)12-11-13-20(25)4/h11-17,21,24,26,34H,9-10,18H2,1-8H3,(H,31,37)(H,32,35)
• InChIKey: UKULJXXOZRUAQF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18036048) is tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CC)cc1.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is UKULJXXOZRUAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-9-21(5)33(28(36)24(18-34)31-29(37)38-30(6,7)8)26(23-16-14-22(10-2)15-17-23)27(35)32-25-19(3)12-11-13-20(25)4/h11-17,21,24,26,34H,9-10,18H2,1-8H3,(H,31,37)(H,32,35).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 5.06, 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-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).