tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate

C30H33N3O4 — CID 18010156

About tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010156) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18010156
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1C
• InChI: InChI=1S/C30H33N3O4/c1-8-33(28(35)21(4)31-29(36)37-30(5,6)7)26(25-16-13-19(2)17-20(25)3)27(34)32-24-15-14-22-11-9-10-12-23(22)18-24/h1,9-18,21,26H,2-7H3,(H,31,36)(H,32,34)
• InChIKey: MFZYJGLCQQCQMA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate (CID 18010156) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate is C#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1C.

What is the InChIKey of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is MFZYJGLCQQCQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-8-33(28(35)21(4)31-29(36)37-30(5,6)7)26(25-16-13-19(2)17-20(25)3)27(34)32-24-15-14-22-11-9-10-12-23(22)18-24/h1,9-18,21,26H,2-7H3,(H,31,36)(H,32,34).

What are the key properties of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 499.61 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).