2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide

C27H32N4O8S — CID 98384667

About 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide

2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide (PubChem CID 98384667) has the molecular formula C27H32N4O8S and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
• PubChem CID: 98384667
• Molecular Formula: C27H32N4O8S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.19
• IUPAC Name: 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
• SMILES: C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCCO5)C3=O)cc2)C[C@H](C)O1
• InChI: InChI=1S/C27H32N4O8S/c1-17-14-30(15-18(2)39-17)40(35,36)21-8-6-20(7-9-21)28-24(32)16-31-25(33)27(3,29-26(31)34)19-5-10-22-23(13-19)38-12-4-11-37-22/h5-10,13,17-18H,4,11-12,14-16H2,1-3H3,(H,28,32)(H,29,34)/t17-,18+,27-/m1/s1
• InChIKey: OOGUZDXXRMUGQB-DLEQGYHRSA-N
• XLogP: 2.05
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide?

The IUPAC name of 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide (CID 98384667) is 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide.

What is the SMILES notation for 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide?

The canonical SMILES for 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide is C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCCO5)C3=O)cc2)C[C@H](C)O1.

What is the InChIKey of 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide?

The InChIKey is OOGUZDXXRMUGQB-DLEQGYHRSA-N. The full InChI is InChI=1S/C27H32N4O8S/c1-17-14-30(15-18(2)39-17)40(35,36)21-8-6-20(7-9-21)28-24(32)16-31-25(33)27(3,29-26(31)34)19-5-10-22-23(13-19)38-12-4-11-37-22/h5-10,13,17-18H,4,11-12,14-16H2,1-3H3,(H,28,32)(H,29,34)/t17-,18+,27-/m1/s1.

What are the key properties of 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide?

2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide has a molecular weight of 572.64 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 98384667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).