tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C28H39N3O4 — CID 18013125

About tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013125) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18013125
• Molecular Formula: C28H39N3O4
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.29
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C
• InChI: InChI=1S/C28H39N3O4/c1-9-20(4)31(26(33)21(5)29-27(34)35-28(6,7)8)24(22-16-12-10-14-18(22)2)25(32)30-23-17-13-11-15-19(23)3/h10-17,20-21,24H,9H2,1-8H3,(H,29,34)(H,30,32)
• InChIKey: UFNOUSTVMFBNTL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18013125) is tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CCC(C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is UFNOUSTVMFBNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-9-20(4)31(26(33)21(5)29-27(34)35-28(6,7)8)24(22-16-12-10-14-18(22)2)25(32)30-23-17-13-11-15-19(23)3/h10-17,20-21,24H,9H2,1-8H3,(H,29,34)(H,30,32).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 481.64 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).