tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C32H34N4O3 — CID 167525732

About tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 167525732) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 167525732
• Molecular Formula: C32H34N4O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.26
• IUPAC Name: tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: CNc1cnccc1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C32H34N4O3/c1-32(2,3)39-31(38)36-29(28(23-11-7-5-8-12-23)24-13-9-6-10-14-24)30(37)35-25-17-15-22(16-18-25)26-19-20-34-21-27(26)33-4/h5-21,28-29,33H,1-4H3,(H,35,37)(H,36,38)/t29-/m0/s1
• InChIKey: ILDZDXKKQYZPCY-LJAQVGFWSA-N
• XLogP: 6.45
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 167525732) is tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CNc1cnccc1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is ILDZDXKKQYZPCY-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-32(2,3)39-31(38)36-29(28(23-11-7-5-8-12-23)24-13-9-6-10-14-24)30(37)35-25-17-15-22(16-18-25)26-19-20-34-21-27(26)33-4/h5-21,28-29,33H,1-4H3,(H,35,37)(H,36,38)/t29-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 167525732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).