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

C33H49N3O5 — CID 18211113

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

tert-butyl N-[3-(4-hydroxyphenyl)-1-[2-methylbutan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18211113) has the molecular formula C33H49N3O5 and a molecular weight of 567.77 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-[2-methylbutan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[2-methylbutan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18211113
• Molecular Formula: C33H49N3O5
• Molecular Weight: 567.77 g/mol
• Exact Mass: 567.37
• IUPAC Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[2-methylbutan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccc(C)cc1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C33H49N3O5/c1-10-12-23(4)34-29(38)28(25-17-13-22(3)14-18-25)36(33(8,9)11-2)30(39)27(35-31(40)41-32(5,6)7)21-24-15-19-26(37)20-16-24/h13-20,23,27-28,37H,10-12,21H2,1-9H3,(H,34,38)(H,35,40)
• InChIKey: COCLHYMVXARYTI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.77
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[2-methylbutan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18211113) is tert-butyl N-[3-(4-hydroxyphenyl)-1-[2-methylbutan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-[2-methylbutan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(C)cc1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)(C)CC.

What is the InChIKey of tert-butyl N-[3-(4-hydroxyphenyl)-1-[2-methylbutan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is COCLHYMVXARYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O5/c1-10-12-23(4)34-29(38)28(25-17-13-22(3)14-18-25)36(33(8,9)11-2)30(39)27(35-31(40)41-32(5,6)7)21-24-15-19-26(37)20-16-24/h13-20,23,27-28,37H,10-12,21H2,1-9H3,(H,34,38)(H,35,40).

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

tert-butyl N-[3-(4-hydroxyphenyl)-1-[2-methylbutan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 567.77 g/mol, XLogP of 6.20, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-hydroxyphenyl)-1-[2-methylbutan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18211113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).