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

C29H38N4O5 — CID 18062118

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

tert-butyl N-[5-amino-1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062118) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyclopropyl-[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-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062118
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: tert-butyl N-[5-amino-1-[cyclopropyl-[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)C1CC1
• InChI: InChI=1S/C29H38N4O5/c1-18-10-9-11-19(2)24(18)32-26(35)25(20-12-7-6-8-13-20)33(21-14-15-21)27(36)22(16-17-23(30)34)31-28(37)38-29(3,4)5/h6-13,21-22,25H,14-17H2,1-5H3,(H2,30,34)(H,31,37)(H,32,35)
• InChIKey: CSAALZOZGFMPSD-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.13
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-[cyclopropyl-[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-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18062118) is tert-butyl N-[5-amino-1-[cyclopropyl-[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-[cyclopropyl-[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-[cyclopropyl-[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)C1CC1.

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

The InChIKey is CSAALZOZGFMPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-18-10-9-11-19(2)24(18)32-26(35)25(20-12-7-6-8-13-20)33(21-14-15-21)27(36)22(16-17-23(30)34)31-28(37)38-29(3,4)5/h6-13,21-22,25H,14-17H2,1-5H3,(H2,30,34)(H,31,37)(H,32,35).

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

tert-butyl N-[5-amino-1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 4.13, 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-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).