(2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide

C33H36N4O5S — CID 133084060

About (2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide

(2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide (PubChem CID 133084060) has the molecular formula C33H36N4O5S and a molecular weight of 600.74 g/mol. Its IUPAC name is (2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide
• PubChem CID: 133084060
• Molecular Formula: C33H36N4O5S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.24
• IUPAC Name: (2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide
• SMILES: O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@](O)(S)C(=O)NCc1ccccc1
• InChI: InChI=1S/C33H36N4O5S/c38-29(17-16-23-10-4-1-5-11-23)36-27(20-24-12-6-2-7-13-24)31(40)37-28(21-26-18-19-34-30(26)39)33(42,43)32(41)35-22-25-14-8-3-9-15-25/h1-17,26-28,42-43H,18-22H2,(H,34,39)(H,35,41)(H,36,38)(H,37,40)/b17-16+/t26-,27-,28-,33-/m0/s1
• InChIKey: SKJVZBGYUNIYQZ-NLVYYTPISA-N
• XLogP: 2.37
• TPSA: 136.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide?

The IUPAC name of (2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide (CID 133084060) is (2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide.

What is the SMILES notation for (2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide?

The canonical SMILES for (2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide is O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@](O)(S)C(=O)NCc1ccccc1.

What is the InChIKey of (2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide?

The InChIKey is SKJVZBGYUNIYQZ-NLVYYTPISA-N. The full InChI is InChI=1S/C33H36N4O5S/c38-29(17-16-23-10-4-1-5-11-23)36-27(20-24-12-6-2-7-13-24)31(40)37-28(21-26-18-19-34-30(26)39)33(42,43)32(41)35-22-25-14-8-3-9-15-25/h1-17,26-28,42-43H,18-22H2,(H,34,39)(H,35,41)(H,36,38)(H,37,40)/b17-16+/t26-,27-,28-,33-/m0/s1.

What are the key properties of (2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide?

(2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide has a molecular weight of 600.74 g/mol, XLogP of 2.37, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-sulfanylbutanamide is sourced from PubChem (CID 133084060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).