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

C30H37N3O4 — CID 18012526

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

tert-butyl N-[1-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012526) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18012526
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C30H37N3O4/c1-20(31-28(36)37-30(5,6)7)27(35)33(29(2,3)4)25(22-14-9-8-10-15-22)26(34)32-24-18-17-21-13-11-12-16-23(21)19-24/h8-20,25H,1-7H3,(H,31,36)(H,32,34)
• InChIKey: DCCYXWAAUWNDEN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• 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-[1-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012526) is tert-butyl N-[1-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.

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

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

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

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

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

tert-butyl N-[1-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 503.64 g/mol, XLogP of 6.06, 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-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).