tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C29H49N3O4 — CID 18024729

About tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18024729) has the molecular formula C29H49N3O4 and a molecular weight of 503.73 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18024729
• Molecular Formula: C29H49N3O4
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.37
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CC)C(C(=O)NC(C)(C)C)c1c(C)cccc1C
• InChI: InChI=1S/C29H49N3O4/c1-13-18(3)23(30-27(35)36-29(10,11)12)26(34)32(21(6)14-2)24(25(33)31-28(7,8)9)22-19(4)16-15-17-20(22)5/h15-18,21,23-24H,13-14H2,1-12H3,(H,30,35)(H,31,33)
• InChIKey: MDCCQLLICOKGTF-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	5.83
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-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18024729) is tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CC)C(C(=O)NC(C)(C)C)c1c(C)cccc1C.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is MDCCQLLICOKGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4/c1-13-18(3)23(30-27(35)36-29(10,11)12)26(34)32(21(6)14-2)24(25(33)31-28(7,8)9)22-19(4)16-15-17-20(22)5/h15-18,21,23-24H,13-14H2,1-12H3,(H,30,35)(H,31,33).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 503.73 g/mol, XLogP of 5.83, 9 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-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18024729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).