tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate

C46H54N6O7 — CID 135974967

About tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 135974967) has the molecular formula C46H54N6O7 and a molecular weight of 802.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 135974967
• Molecular Formula: C46H54N6O7
• Molecular Weight: 802.97 g/mol
• Exact Mass: 802.41
• IUPAC Name: tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: C/C(=N\OC1CCCCO1)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCCCC2C(=O)Nc2ccc(C#Cc3cn(C)nc3-c3cc(C)ccc3O)cc2)cc1
• InChI: InChI=1S/C46H54N6O7/c1-30-13-24-40(53)37(27-30)42-35(29-51(6)49-42)21-14-32-17-22-36(23-18-32)47-43(54)39-11-7-9-25-52(39)44(55)38(48-45(56)58-46(3,4)5)28-33-15-19-34(20-16-33)31(2)50-59-41-12-8-10-26-57-41/h13,15-20,22-24,27,29,38-39,41,53H,7-12,25-26,28H2,1-6H3,(H,47,54)(H,48,56)/b50-31+/t38-,39?,41?/m0/s1
• InChIKey: AZGIMQBMEHSMQO-FNMHBOEASA-N
• XLogP: 7.22
• TPSA: 156.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.97
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate (CID 135974967) is tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate is C/C(=N\OC1CCCCO1)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCCCC2C(=O)Nc2ccc(C#Cc3cn(C)nc3-c3cc(C)ccc3O)cc2)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is AZGIMQBMEHSMQO-FNMHBOEASA-N. The full InChI is InChI=1S/C46H54N6O7/c1-30-13-24-40(53)37(27-30)42-35(29-51(6)49-42)21-14-32-17-22-36(23-18-32)47-43(54)39-11-7-9-25-52(39)44(55)38(48-45(56)58-46(3,4)5)28-33-15-19-34(20-16-33)31(2)50-59-41-12-8-10-26-57-41/h13,15-20,22-24,27,29,38-39,41,53H,7-12,25-26,28H2,1-6H3,(H,47,54)(H,48,56)/b50-31+/t38-,39?,41?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 802.97 g/mol, XLogP of 7.22, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-3-[4-[(E)-C-methyl-N-(oxan-2-yloxy)carbonimidoyl]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 135974967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).