(4S,7S,9aS)-N-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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

C44H64Cl2N8O4S4 — CID 146596931

About (4S,7S,9aS)-N-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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 146596931) has the molecular formula C44H64Cl2N8O4S4 and a molecular weight of 968.22 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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: 146596931
• Molecular Formula: C44H64Cl2N8O4S4
• Molecular Weight: 968.22 g/mol
• Exact Mass: 966.33
• IUPAC Name: (4S,7S,9aS)-N-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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)Nc3ccc(CCc4ccc(NC(=O)[C@H]5N6C(=O)[C@@H](NC(=S)C(C)NC)CCS[C@H]6CC5(C)C)cc4)cc3)N2C1=O.Cl.Cl
• InChI: InChI=1S/C44H62N8O4S4.2ClH/c1-25(45-7)39(57)49-31-19-21-59-33-23-43(3,4)35(51(33)41(31)55)37(53)47-29-15-11-27(12-16-29)9-10-28-13-17-30(18-14-28)48-38(54)36-44(5,6)24-34-52(36)42(56)32(20-22-60-34)50-40(58)26(2)46-8;;/h11-18,25-26,31-36,45-46H,9-10,19-24H2,1-8H3,(H,47,53)(H,48,54)(H,49,57)(H,50,58);2*1H/t25?,26?,31-,32-,33-,34-,35+,36+;;/m0../s1
• InChIKey: TWZOHJVUABFFGL-HFJUAPIWSA-N
• XLogP: 6.16
• TPSA: 146.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.22
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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 146596931) is (4S,7S,9aS)-N-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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)Nc3ccc(CCc4ccc(NC(=O)[C@H]5N6C(=O)[C@@H](NC(=S)C(C)NC)CCS[C@H]6CC5(C)C)cc4)cc3)N2C1=O.Cl.Cl.

What is the InChIKey of (4S,7S,9aS)-N-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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 TWZOHJVUABFFGL-HFJUAPIWSA-N. The full InChI is InChI=1S/C44H62N8O4S4.2ClH/c1-25(45-7)39(57)49-31-19-21-59-33-23-43(3,4)35(51(33)41(31)55)37(53)47-29-15-11-27(12-16-29)9-10-28-13-17-30(18-14-28)48-38(54)36-44(5,6)24-34-52(36)42(56)32(20-22-60-34)50-40(58)26(2)46-8;;/h11-18,25-26,31-36,45-46H,9-10,19-24H2,1-8H3,(H,47,53)(H,48,54)(H,49,57)(H,50,58);2*1H/t25?,26?,31-,32-,33-,34-,35+,36+;;/m0../s1.

What are the key properties of (4S,7S,9aS)-N-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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 968.22 g/mol, XLogP of 6.16, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[4-[2-[4-[[(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]phenyl]ethyl]phenyl]-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 146596931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).