tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C32H47N3O4 — CID 18042104

About tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18042104) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18042104
• Molecular Formula: C32H47N3O4
• Molecular Weight: 537.75 g/mol
• Exact Mass: 537.36
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C32H47N3O4/c1-9-10-14-19-35(30(37)27(22(2)3)34-31(38)39-32(6,7)8)28(26-18-17-23(4)24(5)20-26)29(36)33-21-25-15-12-11-13-16-25/h11-13,15-18,20,22,27-28H,9-10,14,19,21H2,1-8H3,(H,33,36)(H,34,38)
• InChIKey: FEQUAGIZCHYRJP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.75
LogP ≤ 5	6.23
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-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18042104) is tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)c(C)c1.

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

The InChIKey is FEQUAGIZCHYRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O4/c1-9-10-14-19-35(30(37)27(22(2)3)34-31(38)39-32(6,7)8)28(26-18-17-23(4)24(5)20-26)29(36)33-21-25-15-12-11-13-16-25/h11-13,15-18,20,22,27-28H,9-10,14,19,21H2,1-8H3,(H,33,36)(H,34,38).

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

tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 537.75 g/mol, XLogP of 6.23, 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-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18042104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).