(2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide

C28H36N4O6S — CID 98419905

About (2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide

(2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 98419905) has the molecular formula C28H36N4O6S and a molecular weight of 556.69 g/mol. Its IUPAC name is (2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
• PubChem CID: 98419905
• Molecular Formula: C28H36N4O6S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.24
• IUPAC Name: (2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
• SMILES: Cc1ccc(NC(=O)[C@@H](C)N2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C28H36N4O6S/c1-18-7-12-22(17-23(18)39(36,37)31-13-15-38-16-14-31)29-24(33)19(2)32-25(34)28(6,30-26(32)35)21-10-8-20(9-11-21)27(3,4)5/h7-12,17,19H,13-16H2,1-6H3,(H,29,33)(H,30,35)/t19-,28+/m1/s1
• InChIKey: OFBHUROJEQVHSM-GDJIYFAZSA-N
• XLogP: 3.11
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide?

The IUPAC name of (2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide (CID 98419905) is (2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide.

What is the SMILES notation for (2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide?

The canonical SMILES for (2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide is Cc1ccc(NC(=O)[C@@H](C)N2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1S(=O)(=O)N1CCOCC1.

What is the InChIKey of (2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide?

The InChIKey is OFBHUROJEQVHSM-GDJIYFAZSA-N. The full InChI is InChI=1S/C28H36N4O6S/c1-18-7-12-22(17-23(18)39(36,37)31-13-15-38-16-14-31)29-24(33)19(2)32-25(34)28(6,30-26(32)35)21-10-8-20(9-11-21)27(3,4)5/h7-12,17,19H,13-16H2,1-6H3,(H,29,33)(H,30,35)/t19-,28+/m1/s1.

What are the key properties of (2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide?

(2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 556.69 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4S)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 98419905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).