benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C31H43N3O5 — CID 131713308

About benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 131713308) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 131713308
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C31H43N3O5/c1-22(2)27(33-30(37)38-21-24-12-8-6-9-13-24)28(35)32-26(29(36)34-18-10-7-11-19-34)20-23-14-16-25(17-15-23)39-31(3,4)5/h6,8-9,12-17,22,26-27H,7,10-11,18-21H2,1-5H3,(H,32,35)(H,33,37)/t26-,27-/m0/s1
• InChIKey: UZUPVVJYNUKWOB-SVBPBHIXSA-N
• XLogP: 4.85
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 131713308) is benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N1CCCCC1.

What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is UZUPVVJYNUKWOB-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-22(2)27(33-30(37)38-21-24-12-8-6-9-13-24)28(35)32-26(29(36)34-18-10-7-11-19-34)20-23-14-16-25(17-15-23)39-31(3,4)5/h6,8-9,12-17,22,26-27H,7,10-11,18-21H2,1-5H3,(H,32,35)(H,33,37)/t26-,27-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 537.70 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131713308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).