tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate

C26H33N3O7 — CID 18033424

About tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18033424) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18033424
• Molecular Formula: C26H33N3O7
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.23
• IUPAC Name: tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C26H33N3O7/c1-6-15-29(24(33)21(16-30)28-25(34)36-26(2,3)4)22(17-7-11-19(31)12-8-17)23(32)27-18-9-13-20(35-5)14-10-18/h6-14,21-22,30-31H,1,15-16H2,2-5H3,(H,27,32)(H,28,34)
• InChIKey: LCHVOBMHMIFHJZ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (CID 18033424) is tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)cc1.

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

The InChIKey is LCHVOBMHMIFHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-6-15-29(24(33)21(16-30)28-25(34)36-26(2,3)4)22(17-7-11-19(31)12-8-17)23(32)27-18-9-13-20(35-5)14-10-18/h6-14,21-22,30-31H,1,15-16H2,2-5H3,(H,27,32)(H,28,34).

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

tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 499.56 g/mol, XLogP of 2.98, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).