tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C31H45N3O5 — CID 18210767

About tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210767) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18210767
• Molecular Formula: C31H45N3O5
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.34
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccccc1
• InChI: InChI=1S/C31H45N3O5/c1-6-8-13-21-34(27(24-14-11-10-12-15-24)28(36)32-20-9-7-2)29(37)26(33-30(38)39-31(3,4)5)22-23-16-18-25(35)19-17-23/h10-12,14-19,26-27,35H,6-9,13,20-22H2,1-5H3,(H,32,36)(H,33,38)
• InChIKey: HTADQWRBWNGDEL-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	5.50
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-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210767) is tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccccc1.

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

The InChIKey is HTADQWRBWNGDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-6-8-13-21-34(27(24-14-11-10-12-15-24)28(36)32-20-9-7-2)29(37)26(33-30(38)39-31(3,4)5)22-23-16-18-25(35)19-17-23/h10-12,14-19,26-27,35H,6-9,13,20-22H2,1-5H3,(H,32,36)(H,33,38).

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

tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 539.72 g/mol, XLogP of 5.50, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).