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

C31H37N3O8 — CID 18068119

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

tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18068119) has the molecular formula C31H37N3O8 and a molecular weight of 579.65 g/mol. Its IUPAC name is tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18068119
• Molecular Formula: C31H37N3O8
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.26
• IUPAC Name: tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccccc2O)N(CCO)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H37N3O8/c1-31(2,3)42-30(40)33-25(19-20-9-13-22(36)14-10-20)29(39)34(17-18-35)27(24-7-5-6-8-26(24)37)28(38)32-21-11-15-23(41-4)16-12-21/h5-16,25,27,35-37H,17-19H2,1-4H3,(H,32,38)(H,33,40)
• InChIKey: TVFVGKIBZTXKIR-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 157.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18068119) is tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccccc2O)N(CCO)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is TVFVGKIBZTXKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O8/c1-31(2,3)42-30(40)33-25(19-20-9-13-22(36)14-10-20)29(39)34(17-18-35)27(24-7-5-6-8-26(24)37)28(38)32-21-11-15-23(41-4)16-12-21/h5-16,25,27,35-37H,17-19H2,1-4H3,(H,32,38)(H,33,40).

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

tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 579.65 g/mol, XLogP of 3.74, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18068119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).