(4S,7S,9aS)-N-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride

C50H76Cl2N8O6S4 — CID 146597292

About (4S,7S,9aS)-N-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride

(4S,7S,9aS)-N-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride (PubChem CID 146597292) has the molecular formula C50H76Cl2N8O6S4 and a molecular weight of 1084.38 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (4S,7S,9aS)-N-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride
• PubChem CID: 146597292
• Molecular Formula: C50H76Cl2N8O6S4
• Molecular Weight: 1084.38 g/mol
• Exact Mass: 1082.41
• IUPAC Name: (4S,7S,9aS)-N-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride
• SMILES: CNC(C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(COCCCCOCC(NC(=O)[C@H]3N4C(=O)[C@@H](NC(=S)C(C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O.Cl.Cl
• InChI: InChI=1S/C50H74N8O6S4.2ClH/c1-31(51-7)45(65)55-35-21-25-67-39-27-49(3,4)41(57(39)47(35)61)43(59)53-37(33-17-11-9-12-18-33)29-63-23-15-16-24-64-30-38(34-19-13-10-14-20-34)54-44(60)42-50(5,6)28-40-58(42)48(62)36(22-26-68-40)56-46(66)32(2)52-8;;/h9-14,17-20,31-32,35-42,51-52H,15-16,21-30H2,1-8H3,(H,53,59)(H,54,60)(H,55,65)(H,56,66);2*1H/t31?,32?,35-,36-,37?,38?,39-,40-,41+,42+;;/m0../s1
• InChIKey: HZWWUHMJLFRQQL-DVCOYNMJSA-N
• XLogP: 6.33
• TPSA: 165.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1084.38
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride?

The IUPAC name of (4S,7S,9aS)-N-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride (CID 146597292) is (4S,7S,9aS)-N-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride.

What is the SMILES notation for (4S,7S,9aS)-N-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride?

The canonical SMILES for (4S,7S,9aS)-N-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride is CNC(C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(COCCCCOCC(NC(=O)[C@H]3N4C(=O)[C@@H](NC(=S)C(C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O.Cl.Cl.

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

The InChIKey is HZWWUHMJLFRQQL-DVCOYNMJSA-N. The full InChI is InChI=1S/C50H74N8O6S4.2ClH/c1-31(51-7)45(65)55-35-21-25-67-39-27-49(3,4)41(57(39)47(35)61)43(59)53-37(33-17-11-9-12-18-33)29-63-23-15-16-24-64-30-38(34-19-13-10-14-20-34)54-44(60)42-50(5,6)28-40-58(42)48(62)36(22-26-68-40)56-46(66)32(2)52-8;;/h9-14,17-20,31-32,35-42,51-52H,15-16,21-30H2,1-8H3,(H,53,59)(H,54,60)(H,55,65)(H,56,66);2*1H/t31?,32?,35-,36-,37?,38?,39-,40-,41+,42+;;/m0../s1.

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

(4S,7S,9aS)-N-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride has a molecular weight of 1084.38 g/mol, XLogP of 6.33, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[2-[4-[2-[[(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-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride is sourced from PubChem (CID 146597292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).