tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate

C35H35N3O7 — CID 86758211

About tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate

tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate (PubChem CID 86758211) has the molecular formula C35H35N3O7 and a molecular weight of 609.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate
• PubChem CID: 86758211
• Molecular Formula: C35H35N3O7
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.25
• IUPAC Name: tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(OCC2COC(C)(C)O2)c(C#Cc2ccccc2)cc1NC(=O)CC(=O)c1cccc(C#N)c1
• InChI: InChI=1S/C35H35N3O7/c1-34(2,3)45-33(41)38-29-18-31(42-21-27-22-43-35(4,5)44-27)26(15-14-23-10-7-6-8-11-23)17-28(29)37-32(40)19-30(39)25-13-9-12-24(16-25)20-36/h6-13,16-18,27H,19,21-22H2,1-5H3,(H,37,40)(H,38,41)
• InChIKey: XFOXKDSDXMBORO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 135.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate (CID 86758211) is tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(OCC2COC(C)(C)O2)c(C#Cc2ccccc2)cc1NC(=O)CC(=O)c1cccc(C#N)c1.

What is the InChIKey of tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate?

The InChIKey is XFOXKDSDXMBORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O7/c1-34(2,3)45-33(41)38-29-18-31(42-21-27-22-43-35(4,5)44-27)26(15-14-23-10-7-6-8-11-23)17-28(29)37-32(40)19-30(39)25-13-9-12-24(16-25)20-36/h6-13,16-18,27H,19,21-22H2,1-5H3,(H,37,40)(H,38,41).

What are the key properties of tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate?

tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate has a molecular weight of 609.68 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate is sourced from PubChem (CID 86758211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).