tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C36H43N3O6 — CID 18210881

About tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210881) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18210881
• Molecular Formula: C36H43N3O6
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.32
• IUPAC Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C36H43N3O6/c1-7-9-10-23-39(34(42)31(38-35(43)45-36(3,4)5)24-26-13-19-29(40)20-14-26)32(27-15-11-25(8-2)12-16-27)33(41)37-28-17-21-30(44-6)22-18-28/h2,11-22,31-32,40H,7,9-10,23-24H2,1,3-6H3,(H,37,41)(H,38,43)
• InChIKey: CRQQOHURJLFWGT-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210881) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is CRQQOHURJLFWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O6/c1-7-9-10-23-39(34(42)31(38-35(43)45-36(3,4)5)24-26-13-19-29(40)20-14-26)32(27-15-11-25(8-2)12-16-27)33(41)37-28-17-21-30(44-6)22-18-28/h2,11-22,31-32,40H,7,9-10,23-24H2,1,3-6H3,(H,37,41)(H,38,43).

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

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 613.76 g/mol, XLogP of 6.22, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).