tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C38H41N3O4 — CID 18215183

About tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215183) has the molecular formula C38H41N3O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18215183
• Molecular Formula: C38H41N3O4
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.31
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CCC2)c1
• InChI: InChI=1S/C38H41N3O4/c1-5-26-15-11-18-30(23-26)34(35(42)39-31-22-21-28-16-9-10-17-29(28)25-31)41(32-19-12-20-32)36(43)33(24-27-13-7-6-8-14-27)40-37(44)45-38(2,3)4/h5-11,13-18,21-23,25,32-34H,1,12,19-20,24H2,2-4H3,(H,39,42)(H,40,44)
• InChIKey: IFUSIKYDNUAWLR-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215183) is tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CCC2)c1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is IFUSIKYDNUAWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O4/c1-5-26-15-11-18-30(23-26)34(35(42)39-31-22-21-28-16-9-10-17-29(28)25-31)41(32-19-12-20-32)36(43)33(24-27-13-7-6-8-14-27)40-37(44)45-38(2,3)4/h5-11,13-18,21-23,25,32-34H,1,12,19-20,24H2,2-4H3,(H,39,42)(H,40,44).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 603.76 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).