tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate

C25H35N3O4 — CID 18010929

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010929) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18010929
• Molecular Formula: C25H35N3O4
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.26
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)(C)C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C25H35N3O4/c1-9-17-12-10-11-13-19(17)20(21(29)27-24(3,4)5)28(18-14-15-18)22(30)16(2)26-23(31)32-25(6,7)8/h1,10-13,16,18,20H,14-15H2,2-8H3,(H,26,31)(H,27,29)
• InChIKey: FRGQBFOLFOZEQH-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate (CID 18010929) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)(C)C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is FRGQBFOLFOZEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-9-17-12-10-11-13-19(17)20(21(29)27-24(3,4)5)28(18-14-15-18)22(30)16(2)26-23(31)32-25(6,7)8/h1,10-13,16,18,20H,14-15H2,2-8H3,(H,26,31)(H,27,29).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 441.57 g/mol, XLogP of 3.53, 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-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).