(4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C54H70N8O6S4 — CID 146597111

About (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 146597111) has the molecular formula C54H70N8O6S4 and a molecular weight of 1055.47 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-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-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 146597111
• Molecular Formula: C54H70N8O6S4
• Molecular Weight: 1055.47 g/mol
• Exact Mass: 1054.43
• IUPAC Name: (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CNC(C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCC#CC#CCO[C@@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3N4C(=O)[C@@H](NC(=S)C(C)NC)CCS[C@H]4CC3(C)C)N2C1=O
• InChI: InChI=1S/C54H70N8O6S4/c1-31(55-7)49(69)57-37-21-25-71-41-29-53(3,4)45(61(41)51(37)65)47(63)59-43-35-19-13-11-17-33(35)27-39(43)67-23-15-9-10-16-24-68-40-28-34-18-12-14-20-36(34)44(40)60-48(64)46-54(5,6)30-42-62(46)52(66)38(22-26-72-42)58-50(70)32(2)56-8/h11-14,17-20,31-32,37-46,55-56H,21-30H2,1-8H3,(H,57,69)(H,58,70)(H,59,63)(H,60,64)/t31?,32?,37-,38-,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1
• InChIKey: IHEIDTVKRADNTH-WQJWJRICSA-N
• XLogP: 4.56
• TPSA: 165.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.47
LogP ≤ 5	4.56
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-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-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-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 146597111) is (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-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-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-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-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CNC(C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCC#CC#CCO[C@@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3N4C(=O)[C@@H](NC(=S)C(C)NC)CCS[C@H]4CC3(C)C)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The InChIKey is IHEIDTVKRADNTH-WQJWJRICSA-N. The full InChI is InChI=1S/C54H70N8O6S4/c1-31(55-7)49(69)57-37-21-25-71-41-29-53(3,4)45(61(41)51(37)65)47(63)59-43-35-19-13-11-17-33(35)27-39(43)67-23-15-9-10-16-24-68-40-28-34-18-12-14-20-36(34)44(40)60-48(64)46-54(5,6)30-42-62(46)52(66)38(22-26-72-42)58-50(70)32(2)56-8/h11-14,17-20,31-32,37-46,55-56H,21-30H2,1-8H3,(H,57,69)(H,58,70)(H,59,63)(H,60,64)/t31?,32?,37-,38-,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

(4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 1055.47 g/mol, XLogP of 4.56, 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-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 146597111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).