(2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide

C36H40N2O5S — CID 70687323

About (2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide

(2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide (PubChem CID 70687323) has the molecular formula C36H40N2O5S and a molecular weight of 612.79 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
• PubChem CID: 70687323
• Molecular Formula: C36H40N2O5S
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.27
• IUPAC Name: (2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
• SMILES: O=C(N[C@@H](CO)c1ccccc1)C(Cc1ccccc1)CS(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)c1ccccc1
• InChI: InChI=1S/C36H40N2O5S/c39-23-33(29-17-9-3-10-18-29)37-35(41)31(21-27-13-5-1-6-14-27)25-44(43)26-32(22-28-15-7-2-8-16-28)36(42)38-34(24-40)30-19-11-4-12-20-30/h1-20,31-34,39-40H,21-26H2,(H,37,41)(H,38,42)/t31-,32?,33-,34-,44?/m0/s1
• InChIKey: WWBIOLVJYPIOSU-LKCNPMMDSA-N
• XLogP: 4.15
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide?

The IUPAC name of (2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide (CID 70687323) is (2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide.

What is the SMILES notation for (2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide?

The canonical SMILES for (2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide is O=C(N[C@@H](CO)c1ccccc1)C(Cc1ccccc1)CS(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)c1ccccc1.

What is the InChIKey of (2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide?

The InChIKey is WWBIOLVJYPIOSU-LKCNPMMDSA-N. The full InChI is InChI=1S/C36H40N2O5S/c39-23-33(29-17-9-3-10-18-29)37-35(41)31(21-27-13-5-1-6-14-27)25-44(43)26-32(22-28-15-7-2-8-16-28)36(42)38-34(24-40)30-19-11-4-12-20-30/h1-20,31-34,39-40H,21-26H2,(H,37,41)(H,38,42)/t31-,32?,33-,34-,44?/m0/s1.

What are the key properties of (2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide?

(2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide has a molecular weight of 612.79 g/mol, XLogP of 4.15, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide is sourced from PubChem (CID 70687323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).