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

C30H47N3O4 — CID 18023772

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

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18023772) has the molecular formula C30H47N3O4 and a molecular weight of 513.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18023772
• Molecular Formula: C30H47N3O4
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.36
• IUPAC Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NCCCCC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C2CC2C)c1
• InChI: InChI=1S/C30H47N3O4/c1-9-12-13-17-31-27(34)26(23-16-14-15-22(11-3)19-23)33(24-18-21(24)5)28(35)25(20(4)10-2)32-29(36)37-30(6,7)8/h11,14-16,19-21,24-26H,3,9-10,12-13,17-18H2,1-2,4-8H3,(H,31,34)(H,32,36)
• InChIKey: YVCJBYVWLNVVSZ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	5.85
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]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18023772) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCCCCC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C2CC2C)c1.

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

The InChIKey is YVCJBYVWLNVVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O4/c1-9-12-13-17-31-27(34)26(23-16-14-15-22(11-3)19-23)33(24-18-21(24)5)28(35)25(20(4)10-2)32-29(36)37-30(6,7)8/h11,14-16,19-21,24-26H,3,9-10,12-13,17-18H2,1-2,4-8H3,(H,31,34)(H,32,36).

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

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 513.72 g/mol, XLogP of 5.85, 13 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]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18023772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).