tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C32H47N3O5 — CID 18024439

About tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18024439) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18024439
• Molecular Formula: C32H47N3O5
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.35
• IUPAC Name: tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C32H47N3O5/c1-10-12-19-35(30(37)27(21(3)11-2)34-31(38)40-32(6,7)8)28(24-14-13-22(4)23(5)20-24)29(36)33-25-15-17-26(39-9)18-16-25/h13-18,20-21,27-28H,10-12,19H2,1-9H3,(H,33,36)(H,34,38)
• InChIKey: AHDXCRZIDMJVLV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18024439) is tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)c(C)c1.

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

The InChIKey is AHDXCRZIDMJVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-10-12-19-35(30(37)27(21(3)11-2)34-31(38)40-32(6,7)8)28(24-14-13-22(4)23(5)20-24)29(36)33-25-15-17-26(39-9)18-16-25/h13-18,20-21,27-28H,10-12,19H2,1-9H3,(H,33,36)(H,34,38).

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

tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 553.74 g/mol, XLogP of 6.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18024439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).