tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C35H51N3O5 — CID 18212042

About tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18212042) has the molecular formula C35H51N3O5 and a molecular weight of 593.81 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18212042
• Molecular Formula: C35H51N3O5
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.38
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NCCCC)N(CCCCCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C35H51N3O5/c1-7-10-12-13-14-23-38(31(32(40)36-22-11-8-2)28-17-15-16-26(9-3)24-28)33(41)30(37-34(42)43-35(4,5)6)25-27-18-20-29(39)21-19-27/h9,15-21,24,30-31,39H,3,7-8,10-14,22-23,25H2,1-2,4-6H3,(H,36,40)(H,37,42)
• InChIKey: JWCQNQNPDRPUAW-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	6.93
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)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18212042) is tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCCCC)N(CCCCCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is JWCQNQNPDRPUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O5/c1-7-10-12-13-14-23-38(31(32(40)36-22-11-8-2)28-17-15-16-26(9-3)24-28)33(41)30(37-34(42)43-35(4,5)6)25-27-18-20-29(39)21-19-27/h9,15-21,24,30-31,39H,3,7-8,10-14,22-23,25H2,1-2,4-6H3,(H,36,40)(H,37,42).

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

tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 593.81 g/mol, XLogP of 6.93, 17 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)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18212042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).