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

C35H45N3O6 — CID 18210356

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

tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210356) has the molecular formula C35H45N3O6 and a molecular weight of 603.76 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18210356
• Molecular Formula: C35H45N3O6
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.33
• IUPAC Name: tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(CC)cc1
• InChI: InChI=1S/C35H45N3O6/c1-7-9-22-38(33(41)30(37-34(42)44-35(3,4)5)23-25-12-18-28(39)19-13-25)31(26-14-10-24(8-2)11-15-26)32(40)36-27-16-20-29(43-6)21-17-27/h10-21,30-31,39H,7-9,22-23H2,1-6H3,(H,36,40)(H,37,42)
• InChIKey: XOWRDAAKWKFPDU-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210356) is tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(CC)cc1.

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

The InChIKey is XOWRDAAKWKFPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O6/c1-7-9-22-38(33(41)30(37-34(42)44-35(3,4)5)23-25-12-18-28(39)19-13-25)31(26-14-10-24(8-2)11-15-26)32(40)36-27-16-20-29(43-6)21-17-27/h10-21,30-31,39H,7-9,22-23H2,1-6H3,(H,36,40)(H,37,42).

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

tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 603.76 g/mol, XLogP of 6.41, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).