(2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide

C33H44N4O7 — CID 22875507

About (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide

(2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide (PubChem CID 22875507) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide
• PubChem CID: 22875507
• Molecular Formula: C33H44N4O7
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.32
• IUPAC Name: (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide
• SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C1(NC2CC(=O)OC2OCc2ccccc2)CC(C)CCN1)C(C)C
• InChI: InChI=1S/C33H44N4O7/c1-20(2)29(36-31(42)26(35-22(4)38)16-23-10-12-25(39)13-11-23)30(41)33(18-21(3)14-15-34-33)37-27-17-28(40)44-32(27)43-19-24-8-6-5-7-9-24/h5-13,20-21,26-27,29,32,34,37,39H,14-19H2,1-4H3,(H,35,38)(H,36,42)/t21?,26-,27?,29-,32?,33?/m0/s1
• InChIKey: SQIXCKCRECCPAU-VWRGHDFRSA-N
• XLogP: 2.31
• TPSA: 155.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide?

The IUPAC name of (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide (CID 22875507) is (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide?

The canonical SMILES for (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C1(NC2CC(=O)OC2OCc2ccccc2)CC(C)CCN1)C(C)C.

What is the InChIKey of (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide?

The InChIKey is SQIXCKCRECCPAU-VWRGHDFRSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-20(2)29(36-31(42)26(35-22(4)38)16-23-10-12-25(39)13-11-23)30(41)33(18-21(3)14-15-34-33)37-27-17-28(40)44-32(27)43-19-24-8-6-5-7-9-24/h5-13,20-21,26-27,29,32,34,37,39H,14-19H2,1-4H3,(H,35,38)(H,36,42)/t21?,26-,27?,29-,32?,33?/m0/s1.

What are the key properties of (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide?

(2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide has a molecular weight of 608.74 g/mol, XLogP of 2.31, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-3-methyl-1-[4-methyl-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]piperidin-2-yl]-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 22875507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).