tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C30H40N4O5 — CID 18063258

About tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063258) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063258
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1NC(=O)C(c1ccccc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C30H40N4O5/c1-19-11-9-12-20(2)25(19)33-27(36)26(21-13-7-6-8-14-21)34(22-15-10-16-22)28(37)23(17-18-24(31)35)32-29(38)39-30(3,4)5/h6-9,11-14,22-23,26H,10,15-18H2,1-5H3,(H2,31,35)(H,32,38)(H,33,36)
• InChIKey: GAUPQVYBJFXOEW-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063258) is tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cccc(C)c1NC(=O)C(c1ccccc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CCC1.

What is the InChIKey of tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is GAUPQVYBJFXOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-19-11-9-12-20(2)25(19)33-27(36)26(21-13-7-6-8-14-21)34(22-15-10-16-22)28(37)23(17-18-24(31)35)32-29(38)39-30(3,4)5/h6-9,11-14,22-23,26H,10,15-18H2,1-5H3,(H2,31,35)(H,32,38)(H,33,36).

What are the key properties of tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 536.67 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).