tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C38H41N5O5 — CID 135974977

About tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 135974977) has the molecular formula C38H41N5O5 and a molecular weight of 647.78 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 135974977
• Molecular Formula: C38H41N5O5
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.31
• IUPAC Name: tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)[C@@H]3CCCCN3C(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1
• InChI: InChI=1S/C38H41N5O5/c1-25-14-21-32(44)30(23-25)33-28(24-42(5)41-33)18-15-26-16-19-29(20-17-26)39-35(45)31-13-9-10-22-43(31)36(46)34(27-11-7-6-8-12-27)40-37(47)48-38(2,3)4/h6-8,11-12,14,16-17,19-21,23-24,31,34,44H,9-10,13,22H2,1-5H3,(H,39,45)(H,40,47)/t31-,34?/m0/s1
• InChIKey: GOPBWXCRZQULAX-PTYUOYDSSA-N
• XLogP: 6.09
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 135974977) is tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)[C@@H]3CCCCN3C(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1.

What is the InChIKey of tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is GOPBWXCRZQULAX-PTYUOYDSSA-N. The full InChI is InChI=1S/C38H41N5O5/c1-25-14-21-32(44)30(23-25)33-28(24-42(5)41-33)18-15-26-16-19-29(20-17-26)39-35(45)31-13-9-10-22-43(31)36(46)34(27-11-7-6-8-12-27)40-37(47)48-38(2,3)4/h6-8,11-12,14,16-17,19-21,23-24,31,34,44H,9-10,13,22H2,1-5H3,(H,39,45)(H,40,47)/t31-,34?/m0/s1.

What are the key properties of tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 647.78 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2S)-2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 135974977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).