(3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide

C27H31N3O6S — CID 68999397

About (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide

(3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide (PubChem CID 68999397) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide
• PubChem CID: 68999397
• Molecular Formula: C27H31N3O6S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.19
• IUPAC Name: (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide
• SMILES: CC(C)[C@H](NC(=O)C[C@H](NS(=O)(=O)C=Cc1ccccc1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
• InChI: InChI=1S/C27H31N3O6S/c1-17(2)24(25(32)23-18(3)26(33)29-27(23)34)28-22(31)16-21(20-12-8-5-9-13-20)30-37(35,36)15-14-19-10-6-4-7-11-19/h4-15,17-18,21,23-24,30H,16H2,1-3H3,(H,28,31)(H,29,33,34)/t18-,21-,23+,24-/m0/s1
• InChIKey: MSOYIVTZSWGCLT-CJOZULMCSA-N
• XLogP: 2.33
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide?

The IUPAC name of (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide (CID 68999397) is (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide.

What is the SMILES notation for (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide?

The canonical SMILES for (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide is CC(C)[C@H](NC(=O)C[C@H](NS(=O)(=O)C=Cc1ccccc1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.

What is the InChIKey of (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide?

The InChIKey is MSOYIVTZSWGCLT-CJOZULMCSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-17(2)24(25(32)23-18(3)26(33)29-27(23)34)28-22(31)16-21(20-12-8-5-9-13-20)30-37(35,36)15-14-19-10-6-4-7-11-19/h4-15,17-18,21,23-24,30H,16H2,1-3H3,(H,28,31)(H,29,33,34)/t18-,21-,23+,24-/m0/s1.

What are the key properties of (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide?

(3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide has a molecular weight of 525.63 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenyl-3-(2-phenylethenylsulfonylamino)propanamide is sourced from PubChem (CID 68999397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).