tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C31H51N3O4 — CID 18042582

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18042582) has the molecular formula C31H51N3O4 and a molecular weight of 529.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18042582
• Molecular Formula: C31H51N3O4
• Molecular Weight: 529.77 g/mol
• Exact Mass: 529.39
• IUPAC Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NCCCCC)N(CCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1
• InChI: InChI=1S/C31H51N3O4/c1-9-12-14-16-21-34(29(36)26(23(4)5)33-30(37)38-31(6,7)8)27(28(35)32-20-15-13-10-2)25-19-17-18-24(11-3)22-25/h11,17-19,22-23,26-27H,3,9-10,12-16,20-21H2,1-2,4-8H3,(H,32,35)(H,33,37)
• InChIKey: RHROOUNDSAXSII-UHFFFAOYSA-N
• XLogP: 6.64
• 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	529.77
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18042582) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCCCCC)N(CCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RHROOUNDSAXSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O4/c1-9-12-14-16-21-34(29(36)26(23(4)5)33-30(37)38-31(6,7)8)27(28(35)32-20-15-13-10-2)25-19-17-18-24(11-3)22-25/h11,17-19,22-23,26-27H,3,9-10,12-16,20-21H2,1-2,4-8H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 529.77 g/mol, XLogP of 6.64, 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-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18042582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).