tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate

C25H39N3O4 — CID 18017501

About tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate (PubChem CID 18017501) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
• PubChem CID: 18017501
• Molecular Formula: C25H39N3O4
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.29
• IUPAC Name: tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NC(C)CCC)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)c1
• InChI: InChI=1S/C25H39N3O4/c1-9-12-18(5)27-23(30)22(20-14-11-13-19(10-2)15-20)28(17(3)4)21(29)16-26-24(31)32-25(6,7)8/h10-11,13-15,17-18,22H,2,9,12,16H2,1,3-8H3,(H,26,31)(H,27,30)
• InChIKey: ORYYGVLQWXAXPM-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate (CID 18017501) is tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate is C=Cc1cccc(C(C(=O)NC(C)CCC)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)c1.

What is the InChIKey of tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?

The InChIKey is ORYYGVLQWXAXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-9-12-18(5)27-23(30)22(20-14-11-13-19(10-2)15-20)28(17(3)4)21(29)16-26-24(31)32-25(6,7)8/h10-11,13-15,17-18,22H,2,9,12,16H2,1,3-8H3,(H,26,31)(H,27,30).

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

tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate has a molecular weight of 445.60 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).