tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H45N3O4 — CID 18216120

About tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216120) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18216120
• Molecular Formula: C31H45N3O4
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.34
• IUPAC Name: tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)c(C)c1
• InChI: InChI=1S/C31H45N3O4/c1-9-10-18-34(27(28(35)32-21(2)3)25-17-16-22(4)23(5)19-25)29(36)26(20-24-14-12-11-13-15-24)33-30(37)38-31(6,7)8/h11-17,19,21,26-27H,9-10,18,20H2,1-8H3,(H,32,35)(H,33,37)
• InChIKey: MVWMPXVRGSANPO-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216120) is tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is MVWMPXVRGSANPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-9-10-18-34(27(28(35)32-21(2)3)25-17-16-22(4)23(5)19-25)29(36)26(20-24-14-12-11-13-15-24)33-30(37)38-31(6,7)8/h11-17,19,21,26-27H,9-10,18,20H2,1-8H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 523.72 g/mol, XLogP of 5.63, 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-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).