tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C29H47N3O4 — CID 18040962

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040962) has the molecular formula C29H47N3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18040962
• Molecular Formula: C29H47N3O4
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.36
• IUPAC Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1C
• InChI: InChI=1S/C29H47N3O4/c1-10-11-12-15-30-26(33)25(22-14-13-19(4)20(5)16-22)32(23-17-21(23)6)27(34)24(18(2)3)31-28(35)36-29(7,8)9/h13-14,16,18,21,23-25H,10-12,15,17H2,1-9H3,(H,30,33)(H,31,35)
• InChIKey: UNKKKZISZDZGKW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	5.44
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-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040962) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1C.

What is the InChIKey of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UNKKKZISZDZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O4/c1-10-11-12-15-30-26(33)25(22-14-13-19(4)20(5)16-22)32(23-17-21(23)6)27(34)24(18(2)3)31-28(35)36-29(7,8)9/h13-14,16,18,21,23-25H,10-12,15,17H2,1-9H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 501.71 g/mol, XLogP of 5.44, 11 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-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).