tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H41N3O4 — CID 18212869

About tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18212869) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18212869
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NCCCCC)N(CC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H41N3O4/c1-7-10-14-21-32-28(35)27(25-19-17-23(8-2)18-20-25)34(9-3)29(36)26(22-24-15-12-11-13-16-24)33-30(37)38-31(4,5)6/h2,11-13,15-20,26-27H,7,9-10,14,21-22H2,1,3-6H3,(H,32,35)(H,33,37)
• InChIKey: CJAULCUQFCOBMC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18212869) is tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NCCCCC)N(CC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is CJAULCUQFCOBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-7-10-14-21-32-28(35)27(25-19-17-23(8-2)18-20-25)34(9-3)29(36)26(22-24-15-12-11-13-16-24)33-30(37)38-31(4,5)6/h2,11-13,15-20,26-27H,7,9-10,14,21-22H2,1,3-6H3,(H,32,35)(H,33,37).

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

tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 519.69 g/mol, XLogP of 5.00, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18212869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).