pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

C32H36F2N4O5 — CID 22846076

About pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 22846076) has the molecular formula C32H36F2N4O5 and a molecular weight of 594.66 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 22846076
• Molecular Formula: C32H36F2N4O5
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.27
• IUPAC Name: pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)CNC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
• InChI: InChI=1S/C32H36F2N4O5/c1-22(2)28(38-27(39)20-36-31(42)43-21-25-15-9-10-18-35-25)30(41)37-26(19-24-13-7-4-8-14-24)29(40)32(33,34)17-16-23-11-5-3-6-12-23/h3-15,18,22,26,28H,16-17,19-21H2,1-2H3,(H,36,42)(H,37,41)(H,38,39)/t26-,28-/m0/s1
• InChIKey: WHRJYZRZQTYLRS-XCZPVHLTSA-N
• XLogP: 4.01
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (CID 22846076) is pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)[C@H](NC(=O)CNC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1.

What is the InChIKey of pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is WHRJYZRZQTYLRS-XCZPVHLTSA-N. The full InChI is InChI=1S/C32H36F2N4O5/c1-22(2)28(38-27(39)20-36-31(42)43-21-25-15-9-10-18-35-25)30(41)37-26(19-24-13-7-4-8-14-24)29(40)32(33,34)17-16-23-11-5-3-6-12-23/h3-15,18,22,26,28H,16-17,19-21H2,1-2H3,(H,36,42)(H,37,41)(H,38,39)/t26-,28-/m0/s1.

What are the key properties of pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 594.66 g/mol, XLogP of 4.01, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 22846076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).