tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C32H35N3O4 — CID 18212586

About tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18212586) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18212586
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NCc2ccccc2)N(C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C32H35N3O4/c1-6-23-17-19-26(20-18-23)28(29(36)33-22-25-15-11-8-12-16-25)35(5)30(37)27(21-24-13-9-7-10-14-24)34-31(38)39-32(2,3)4/h1,7-20,27-28H,21-22H2,2-5H3,(H,33,36)(H,34,38)
• InChIKey: BJOMBZUNDBOKMZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.62
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-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18212586) is tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NCc2ccccc2)N(C)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is BJOMBZUNDBOKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-6-23-17-19-26(20-18-23)28(29(36)33-22-25-15-11-8-12-16-25)35(5)30(37)27(21-24-13-9-7-10-14-24)34-31(38)39-32(2,3)4/h1,7-20,27-28H,21-22H2,2-5H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 525.65 g/mol, XLogP of 4.62, 9 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-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18212586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).