(4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C55H72N8O6S4 — CID 163627698

About (4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 163627698) has the molecular formula C55H72N8O6S4 and a molecular weight of 1069.50 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 163627698
• Molecular Formula: C55H72N8O6S4
• Molecular Weight: 1069.50 g/mol
• Exact Mass: 1068.45
• IUPAC Name: (4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC3c4ccccc4C[C@H]3OCC#CC#CCO[C@@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3N4C(=O)[C@@H](NC(=S)C(C)(C)NC)CCS[C@H]4CC3(C)C)N2C1=O
• InChI: InChI=1S/C55H72N8O6S4/c1-32(56-8)49(70)58-37-22-26-72-41-30-53(2,3)45(62(41)50(37)66)47(64)60-43-35-20-14-12-18-33(35)28-39(43)68-24-16-10-11-17-25-69-40-29-34-19-13-15-21-36(34)44(40)61-48(65)46-54(4,5)31-42-63(46)51(67)38(23-27-73-42)59-52(71)55(6,7)57-9/h12-15,18-21,32,37-46,56-57H,22-31H2,1-9H3,(H,58,70)(H,59,71)(H,60,64)(H,61,65)/t32-,37-,38-,39+,40+,41-,42-,43?,44-,45+,46+/m0/s1
• InChIKey: HTKPUHBJSANXHM-NMRHXQFGSA-N
• XLogP: 4.95
• TPSA: 165.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.50
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The IUPAC name of (4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 163627698) is (4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

What is the SMILES notation for (4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The canonical SMILES for (4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC3c4ccccc4C[C@H]3OCC#CC#CCO[C@@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3N4C(=O)[C@@H](NC(=S)C(C)(C)NC)CCS[C@H]4CC3(C)C)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The InChIKey is HTKPUHBJSANXHM-NMRHXQFGSA-N. The full InChI is InChI=1S/C55H72N8O6S4/c1-32(56-8)49(70)58-37-22-26-72-41-30-53(2,3)45(62(41)50(37)66)47(64)60-43-35-20-14-12-18-33(35)28-39(43)68-24-16-10-11-17-25-69-40-29-34-19-13-15-21-36(34)44(40)61-48(65)46-54(4,5)31-42-63(46)51(67)38(23-27-73-42)59-52(71)55(6,7)57-9/h12-15,18-21,32,37-46,56-57H,22-31H2,1-9H3,(H,58,70)(H,59,71)(H,60,64)(H,61,65)/t32-,37-,38-,39+,40+,41-,42-,43?,44-,45+,46+/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

(4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 1069.50 g/mol, XLogP of 4.95, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-methyl-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 163627698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).