tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate

C30H37N3O4 — CID 18019366

About tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18019366) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18019366
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
• SMILES: CCC(C)(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1
• InChI: InChI=1S/C30H37N3O4/c1-7-30(5,6)33(25(34)20-31-28(36)37-29(2,3)4)26(22-14-9-8-10-15-22)27(35)32-24-18-17-21-13-11-12-16-23(21)19-24/h8-19,26H,7,20H2,1-6H3,(H,31,36)(H,32,35)
• InChIKey: BCLKMOHQEVZYRK-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate (CID 18019366) is tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate is CCC(C)(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1.

What is the InChIKey of tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is BCLKMOHQEVZYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-7-30(5,6)33(25(34)20-31-28(36)37-29(2,3)4)26(22-14-9-8-10-15-22)27(35)32-24-18-17-21-13-11-12-16-23(21)19-24/h8-19,26H,7,20H2,1-6H3,(H,31,36)(H,32,35).

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

tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 503.64 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).