(2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide

C32H37N3O6S — CID 59254500

About (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide

(2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide (PubChem CID 59254500) has the molecular formula C32H37N3O6S and a molecular weight of 591.73 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide
• PubChem CID: 59254500
• Molecular Formula: C32H37N3O6S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.24
• IUPAC Name: (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)Cc2cnc(C)s2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C32H37N3O6S/c1-20(14-24(36)17-26-18-33-21(2)42-26)30(38)35-28(16-23-10-12-25(40-4)13-11-23)31(39)34-27(29(37)32(3)19-41-32)15-22-8-6-5-7-9-22/h5-13,18,20,27-28H,14-17,19H2,1-4H3,(H,34,39)(H,35,38)/t20-,27+,28+,32-/m1/s1
• InChIKey: KLXPEPSVMNFHGS-BXSQJKRESA-N
• XLogP: 3.41
• TPSA: 126.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide?

The IUPAC name of (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide (CID 59254500) is (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide.

What is the SMILES notation for (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide?

The canonical SMILES for (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide is COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)Cc2cnc(C)s2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1.

What is the InChIKey of (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide?

The InChIKey is KLXPEPSVMNFHGS-BXSQJKRESA-N. The full InChI is InChI=1S/C32H37N3O6S/c1-20(14-24(36)17-26-18-33-21(2)42-26)30(38)35-28(16-23-10-12-25(40-4)13-11-23)31(39)34-27(29(37)32(3)19-41-32)15-22-8-6-5-7-9-22/h5-13,18,20,27-28H,14-17,19H2,1-4H3,(H,34,39)(H,35,38)/t20-,27+,28+,32-/m1/s1.

What are the key properties of (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide?

(2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide has a molecular weight of 591.73 g/mol, XLogP of 3.41, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-5-(2-methyl-1,3-thiazol-5-yl)-4-oxopentanamide is sourced from PubChem (CID 59254500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).