benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C38H40F2N4O6 — CID 57108360

About benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57108360) has the molecular formula C38H40F2N4O6 and a molecular weight of 686.76 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 57108360
• Molecular Formula: C38H40F2N4O6
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.29
• IUPAC Name: benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCN(C(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)c1ccccn1
• InChI: InChI=1S/C38H40F2N4O6/c1-4-44(32-17-11-12-22-41-32)36(47)38(39,40)34(45)31(23-27-18-20-30(21-19-27)49-24-28-13-7-5-8-14-28)42-35(46)33(26(2)3)43-37(48)50-25-29-15-9-6-10-16-29/h5-22,26,31,33H,4,23-25H2,1-3H3,(H,42,46)(H,43,48)/t31?,33-/m0/s1
• InChIKey: BIWYTJGVBSYZSA-STJUJJKNSA-N
• XLogP: 5.90
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57108360) is benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(C(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)c1ccccn1.

What is the InChIKey of benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BIWYTJGVBSYZSA-STJUJJKNSA-N. The full InChI is InChI=1S/C38H40F2N4O6/c1-4-44(32-17-11-12-22-41-32)36(47)38(39,40)34(45)31(23-27-18-20-30(21-19-27)49-24-28-13-7-5-8-14-28)42-35(46)33(26(2)3)43-37(48)50-25-29-15-9-6-10-16-29/h5-22,26,31,33H,4,23-25H2,1-3H3,(H,42,46)(H,43,48)/t31?,33-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 686.76 g/mol, XLogP of 5.90, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[5-[ethyl(pyridin-2-yl)amino]-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57108360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).