tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C29H41N3O5 — CID 18013339

About tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013339) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18013339
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-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)Nc1ccc(OC)cc1)c1c(C)cccc1C
• InChI: InChI=1S/C29H41N3O5/c1-10-20(4)32(27(34)21(5)30-28(35)37-29(6,7)8)25(24-18(2)12-11-13-19(24)3)26(33)31-22-14-16-23(36-9)17-15-22/h11-17,20-21,25H,10H2,1-9H3,(H,30,35)(H,31,33)
• InChIKey: KLWZLVXSUDKECW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18013339) is tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-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)Nc1ccc(OC)cc1)c1c(C)cccc1C.

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

The InChIKey is KLWZLVXSUDKECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-10-20(4)32(27(34)21(5)30-28(35)37-29(6,7)8)25(24-18(2)12-11-13-19(24)3)26(33)31-22-14-16-23(36-9)17-15-22/h11-17,20-21,25H,10H2,1-9H3,(H,30,35)(H,31,33).

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

tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 511.66 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).