tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C32H45N3O5 — CID 18069159

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18069159) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18069159
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CCC2)c1C
• InChI: InChI=1S/C32H45N3O5/c1-20-11-9-14-25(21(20)2)27(28(37)34-31(3,4)5)35(23-12-10-13-23)29(38)26(33-30(39)40-32(6,7)8)19-22-15-17-24(36)18-16-22/h9,11,14-18,23,26-27,36H,10,12-13,19H2,1-8H3,(H,33,39)(H,34,37)
• InChIKey: NTNCKMBXGDERDQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18069159) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CCC2)c1C.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is NTNCKMBXGDERDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-20-11-9-14-25(21(20)2)27(28(37)34-31(3,4)5)35(23-12-10-13-23)29(38)26(33-30(39)40-32(6,7)8)19-22-15-17-24(36)18-16-22/h9,11,14-18,23,26-27,36H,10,12-13,19H2,1-8H3,(H,33,39)(H,34,37).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 551.73 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18069159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).