tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C33H41N3O4 — CID 18040306

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040306) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18040306
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• IUPAC Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)c1
• InChI: InChI=1S/C33H41N3O4/c1-9-23-13-12-16-26(19-23)29(30(37)34-27-18-17-24-14-10-11-15-25(24)20-27)36(22(4)5)31(38)28(21(2)3)35-32(39)40-33(6,7)8/h9-22,28-29H,1H2,2-8H3,(H,34,37)(H,35,39)
• InChIKey: YVPGEEGOUGYQDJ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040306) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YVPGEEGOUGYQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-9-23-13-12-16-26(19-23)29(30(37)34-27-18-17-24-14-10-11-15-25(24)20-27)36(22(4)5)31(38)28(21(2)3)35-32(39)40-33(6,7)8/h9-22,28-29H,1H2,2-8H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 543.71 g/mol, XLogP of 6.95, 9 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-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).