tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate

C30H38N4O5 — CID 10721069

About tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 10721069) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 10721069
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1nc(CCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c(=O)[nH]c1CCc1ccccc1
• InChI: InChI=1S/C30H38N4O5/c1-20-24(17-14-21-9-6-5-7-10-21)33-28(37)25(32-20)11-8-18-31-27(36)26(34-29(38)39-30(2,3)4)19-22-12-15-23(35)16-13-22/h5-7,9-10,12-13,15-16,26,35H,8,11,14,17-19H2,1-4H3,(H,31,36)(H,33,37)(H,34,38)/t26-/m0/s1
• InChIKey: GRPDDMPRCGSHLZ-SANMLTNESA-N
• XLogP: 3.75
• TPSA: 133.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate (CID 10721069) is tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate is Cc1nc(CCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c(=O)[nH]c1CCc1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is GRPDDMPRCGSHLZ-SANMLTNESA-N. The full InChI is InChI=1S/C30H38N4O5/c1-20-24(17-14-21-9-6-5-7-10-21)33-28(37)25(32-20)11-8-18-31-27(36)26(34-29(38)39-30(2,3)4)19-22-12-15-23(35)16-13-22/h5-7,9-10,12-13,15-16,26,35H,8,11,14,17-19H2,1-4H3,(H,31,36)(H,33,37)(H,34,38)/t26-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 534.66 g/mol, XLogP of 3.75, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10721069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).