tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C35H41N3O6 — CID 18069094

About tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18069094) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18069094
• Molecular Formula: C35H41N3O6
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.30
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CCC2)c1
• InChI: InChI=1S/C35H41N3O6/c1-6-23-9-7-10-25(21-23)31(32(40)36-26-15-19-29(43-5)20-16-26)38(27-11-8-12-27)33(41)30(37-34(42)44-35(2,3)4)22-24-13-17-28(39)18-14-24/h6-7,9-10,13-21,27,30-31,39H,1,8,11-12,22H2,2-5H3,(H,36,40)(H,37,42)
• InChIKey: PUIAELABCJYFKH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18069094) is tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CCC2)c1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is PUIAELABCJYFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O6/c1-6-23-9-7-10-25(21-23)31(32(40)36-26-15-19-29(43-5)20-16-26)38(27-11-8-12-27)33(41)30(37-34(42)44-35(2,3)4)22-24-13-17-28(39)18-14-24/h6-7,9-10,13-21,27,30-31,39H,1,8,11-12,22H2,2-5H3,(H,36,40)(H,37,42).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 599.73 g/mol, XLogP of 6.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18069094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).