tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C29H41N3O5 — CID 18066535

About tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18066535) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18066535
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccc(CC)cc1)N(C)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H41N3O5/c1-7-9-18-30-26(34)25(22-14-10-20(8-2)11-15-22)32(6)27(35)24(31-28(36)37-29(3,4)5)19-21-12-16-23(33)17-13-21/h10-17,24-25,33H,7-9,18-19H2,1-6H3,(H,30,34)(H,31,36)
• InChIKey: VLNJDDMTVXKEFE-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18066535) is tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(CC)cc1)N(C)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.

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

The InChIKey is VLNJDDMTVXKEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-7-9-18-30-26(34)25(22-14-10-20(8-2)11-15-22)32(6)27(35)24(31-28(36)37-29(3,4)5)19-21-12-16-23(33)17-13-21/h10-17,24-25,33H,7-9,18-19H2,1-6H3,(H,30,34)(H,31,36).

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

tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 511.66 g/mol, XLogP of 4.51, 11 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-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18066535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).