tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H39N3O4 — CID 18215160

About tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215160) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18215160
• Molecular Formula: C31H39N3O4
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.29
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C31H39N3O4/c1-7-23-16-11-12-19-25(23)27(28(35)32-21(2)3)34(24-17-13-18-24)29(36)26(20-22-14-9-8-10-15-22)33-30(37)38-31(4,5)6/h1,8-12,14-16,19,21,24,26-27H,13,17-18,20H2,2-6H3,(H,32,35)(H,33,37)
• InChIKey: PSUIUVDTYJWXSC-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.75
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-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215160) is tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCC1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is PSUIUVDTYJWXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-7-23-16-11-12-19-25(23)27(28(35)32-21(2)3)34(24-17-13-18-24)29(36)26(20-22-14-9-8-10-15-22)33-30(37)38-31(4,5)6/h1,8-12,14-16,19,21,24,26-27H,13,17-18,20H2,2-6H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 517.67 g/mol, XLogP of 4.75, 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-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).