tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate

C25H39N3O4 — CID 18016721

About tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18016721) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18016721
• Molecular Formula: C25H39N3O4
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.29
• IUPAC Name: tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(C)c1C)N(C(=O)CNC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C25H39N3O4/c1-8-10-17(3)27-23(30)22(20-12-9-11-16(2)18(20)4)28(19-13-14-19)21(29)15-26-24(31)32-25(5,6)7/h9,11-12,17,19,22H,8,10,13-15H2,1-7H3,(H,26,31)(H,27,30)
• InChIKey: XRYQYQAVTMMRFZ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate (CID 18016721) is tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate is CCCC(C)NC(=O)C(c1cccc(C)c1C)N(C(=O)CNC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is XRYQYQAVTMMRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-8-10-17(3)27-23(30)22(20-12-9-11-16(2)18(20)4)28(19-13-14-19)21(29)15-26-24(31)32-25(5,6)7/h9,11-12,17,19,22H,8,10,13-15H2,1-7H3,(H,26,31)(H,27,30).

What are the key properties of tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 445.60 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).