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

C29H45N3O4 — CID 18040587

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

tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040587) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18040587
• Molecular Formula: C29H45N3O4
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.34
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NCCCCC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CCC2)c1
• InChI: InChI=1S/C29H45N3O4/c1-8-10-11-18-30-26(33)25(22-15-12-14-21(9-2)19-22)32(23-16-13-17-23)27(34)24(20(3)4)31-28(35)36-29(5,6)7/h9,12,14-15,19-20,23-25H,2,8,10-11,13,16-18H2,1,3-7H3,(H,30,33)(H,31,35)
• InChIKey: NQTKUGACGXZOFD-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	5.61
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-[cyclobutyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040587) is tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCCCCC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CCC2)c1.

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

The InChIKey is NQTKUGACGXZOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O4/c1-8-10-11-18-30-26(33)25(22-15-12-14-21(9-2)19-22)32(23-16-13-17-23)27(34)24(20(3)4)31-28(35)36-29(5,6)7/h9,12,14-15,19-20,23-25H,2,8,10-11,13,16-18H2,1,3-7H3,(H,30,33)(H,31,35).

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

tert-butyl N-[1-[cyclobutyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 499.70 g/mol, XLogP of 5.61, 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-[cyclobutyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).