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

C32H47N3O5 — CID 18047494

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

tert-butyl N-[1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18047494) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18047494
• Molecular Formula: C32H47N3O5
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.35
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1C
• InChI: InChI=1S/C32H47N3O5/c1-11-23(6)35(30(37)27(18-20(2)3)34-31(38)40-32(7,8)9)28(26-17-12-21(4)19-22(26)5)29(36)33-24-13-15-25(39-10)16-14-24/h12-17,19-20,23,27-28H,11,18H2,1-10H3,(H,33,36)(H,34,38)
• InChIKey: OHXPFSZVUWANJS-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• 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-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18047494) is tert-butyl N-[1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1C.

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

The InChIKey is OHXPFSZVUWANJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-11-23(6)35(30(37)27(18-20(2)3)34-31(38)40-32(7,8)9)28(26-17-12-21(4)19-22(26)5)29(36)33-24-13-15-25(39-10)16-14-24/h12-17,19-20,23,27-28H,11,18H2,1-10H3,(H,33,36)(H,34,38).

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

tert-butyl N-[1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 553.74 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).