tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate

C31H49N3O4 — CID 18014922

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014922) has the molecular formula C31H49N3O4 and a molecular weight of 527.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18014922
• Molecular Formula: C31H49N3O4
• Molecular Weight: 527.75 g/mol
• Exact Mass: 527.37
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NCCCCC)N(CCCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H49N3O4/c1-8-11-13-14-15-19-23-34(29(36)24(4)33-30(37)38-31(5,6)7)27(28(35)32-22-18-12-9-2)26-21-17-16-20-25(26)10-3/h3,16-17,20-21,24,27H,8-9,11-15,18-19,22-23H2,1-2,4-7H3,(H,32,35)(H,33,37)
• InChIKey: VXARFFQBDRVQIP-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.75
LogP ≤ 5	6.12
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-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate (CID 18014922) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCCCCC)N(CCCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is VXARFFQBDRVQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O4/c1-8-11-13-14-15-19-23-34(29(36)24(4)33-30(37)38-31(5,6)7)27(28(35)32-22-18-12-9-2)26-21-17-16-20-25(26)10-3/h3,16-17,20-21,24,27H,8-9,11-15,18-19,22-23H2,1-2,4-7H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 527.75 g/mol, XLogP of 6.12, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).