tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C33H47N3O5 — CID 18210049

About tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210049) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18210049
• Molecular Formula: C33H47N3O5
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.35
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NCCCCC)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)(C)C)c1
• InChI: InChI=1S/C33H47N3O5/c1-9-11-12-20-34-29(38)28(25-15-13-14-23(10-2)21-25)36(32(3,4)5)30(39)27(35-31(40)41-33(6,7)8)22-24-16-18-26(37)19-17-24/h10,13-19,21,27-28,37H,2,9,11-12,20,22H2,1,3-8H3,(H,34,38)(H,35,40)
• InChIKey: DQWBLJVPCHLFNN-UHFFFAOYSA-N
• XLogP: 6.15
• 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	565.76
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210049) is tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCCCCC)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)(C)C)c1.

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

The InChIKey is DQWBLJVPCHLFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-9-11-12-20-34-29(38)28(25-15-13-14-23(10-2)21-25)36(32(3,4)5)30(39)27(35-31(40)41-33(6,7)8)22-24-16-18-26(37)19-17-24/h10,13-19,21,27-28,37H,2,9,11-12,20,22H2,1,3-8H3,(H,34,38)(H,35,40).

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

tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 565.76 g/mol, XLogP of 6.15, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).