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

C27H37N3O7 — CID 18039694

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

tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039694) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18039694
• Molecular Formula: C27H37N3O7
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.26
• IUPAC Name: tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccc(O)cc2)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C27H37N3O7/c1-17(2)22(29-26(35)37-27(3,4)5)25(34)30(15-16-31)23(18-7-11-20(32)12-8-18)24(33)28-19-9-13-21(36-6)14-10-19/h7-14,17,22-23,31-32H,15-16H2,1-6H3,(H,28,33)(H,29,35)
• InChIKey: OTSSUXQYURWXEG-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039694) is tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(O)cc2)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1.

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

The InChIKey is OTSSUXQYURWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-17(2)22(29-26(35)37-27(3,4)5)25(34)30(15-16-31)23(18-7-11-20(32)12-8-18)24(33)28-19-9-13-21(36-6)14-10-19/h7-14,17,22-23,31-32H,15-16H2,1-6H3,(H,28,33)(H,29,35).

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

tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 515.61 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).