tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C28H39N3O6 — CID 18068153

About tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18068153) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18068153
• Molecular Formula: C28H39N3O6
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.28
• IUPAC Name: tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)NC(C)C)N(CCO)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H39N3O6/c1-18(2)29-25(34)24(21-11-7-19(3)8-12-21)31(15-16-32)26(35)23(30-27(36)37-28(4,5)6)17-20-9-13-22(33)14-10-20/h7-14,18,23-24,32-33H,15-17H2,1-6H3,(H,29,34)(H,30,36)
• InChIKey: RZVTXXYVILVLIX-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18068153) is tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is Cc1ccc(C(C(=O)NC(C)C)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-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is RZVTXXYVILVLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-18(2)29-25(34)24(21-11-7-19(3)8-12-21)31(15-16-32)26(35)23(30-27(36)37-28(4,5)6)17-20-9-13-22(33)14-10-20/h7-14,18,23-24,32-33H,15-17H2,1-6H3,(H,29,34)(H,30,36).

What are the key properties of tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18068153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).