(4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid

C22H33N3O6S — CID 157035218

About (4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid

(4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid (PubChem CID 157035218) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is (4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid.

Molecular Properties

• Compound Name: (4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid
• PubChem CID: 157035218
• Molecular Formula: C22H33N3O6S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.21
• IUPAC Name: (4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid
• SMILES: C[C@@H](C(=O)N[C@H]1CCSC2CC3(CC=CC3)[C@@H](C(=O)O)N2C1=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H33N3O6S/c1-13(24(5)20(30)31-21(2,3)4)17(26)23-14-8-11-32-15-12-22(9-6-7-10-22)16(19(28)29)25(15)18(14)27/h6-7,13-16H,8-12H2,1-5H3,(H,23,26)(H,28,29)/t13-,14-,15?,16+/m0/s1
• InChIKey: FSBPHWALWXDMAT-FCMBSTCGSA-N
• XLogP: 2.21
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid?

The IUPAC name of (4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid (CID 157035218) is (4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid.

What is the SMILES notation for (4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid?

The canonical SMILES for (4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid is C[C@@H](C(=O)N[C@H]1CCSC2CC3(CC=CC3)[C@@H](C(=O)O)N2C1=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of (4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid?

The InChIKey is FSBPHWALWXDMAT-FCMBSTCGSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-13(24(5)20(30)31-21(2,3)4)17(26)23-14-8-11-32-15-12-22(9-6-7-10-22)16(19(28)29)25(15)18(14)27/h6-7,13-16H,8-12H2,1-5H3,(H,23,26)(H,28,29)/t13-,14-,15?,16+/m0/s1.

What are the key properties of (4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid?

(4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid has a molecular weight of 467.59 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxospiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-8,4'-cyclopentene]-7-carboxylic acid is sourced from PubChem (CID 157035218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).