(4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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

C54H80N8O6S4 — CID 155468642

About (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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 155468642) has the molecular formula C54H80N8O6S4 and a molecular weight of 1065.55 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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: 155468642
• Molecular Formula: C54H80N8O6S4
• Molecular Weight: 1065.55 g/mol
• Exact Mass: 1064.51
• IUPAC Name: (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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)N[C@H]3c4ccccc4C[C@H]3OCCCCCCO[C@@H]3Cc4ccccc4C3NC(=O)[C@H]3N4C(O)[C@@H](NC(=S)[C@H](C)NC)CCS[C@H]4CC3(C)C)N2C1=O
• InChI: InChI=1S/C54H80N8O6S4/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/h11-14,17-20,31-32,37-46,51,55-56,65H,9-10,15-16,21-30H2,1-8H3,(H,57,69)(H,58,70)(H,59,63)(H,60,64)/t31-,32-,37-,38-,39+,40+,41-,42-,43?,44-,45+,46+,51?/m0/s1
• InChIKey: OMWYGINOLLKHKV-TULNJGQNSA-N
• XLogP: 5.90
• TPSA: 168.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1065.55
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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 155468642) is (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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)N[C@H]3c4ccccc4C[C@H]3OCCCCCCO[C@@H]3Cc4ccccc4C3NC(=O)[C@H]3N4C(O)[C@@H](NC(=S)[C@H](C)NC)CCS[C@H]4CC3(C)C)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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 OMWYGINOLLKHKV-TULNJGQNSA-N. The full InChI is InChI=1S/C54H80N8O6S4/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/h11-14,17-20,31-32,37-46,51,55-56,65H,9-10,15-16,21-30H2,1-8H3,(H,57,69)(H,58,70)(H,59,63)(H,60,64)/t31-,32-,37-,38-,39+,40+,41-,42-,43?,44-,45+,46+,51?/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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 1065.55 g/mol, XLogP of 5.90, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(1S,2R)-2-[6-[[(2R)-1-[[(4S,7S,9aS)-5-hydroxy-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-3,4,5,7,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-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 155468642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).