(4S,7S,9aS)-N-[2-[[4-[[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride

C54H76Cl2N8O8S2 — CID 146596897

About (4S,7S,9aS)-N-[2-[[4-[[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-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)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride (PubChem CID 146596897) has the molecular formula C54H76Cl2N8O8S2 and a molecular weight of 1100.29 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[2-[[4-[[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-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)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride
• PubChem CID: 146596897
• Molecular Formula: C54H76Cl2N8O8S2
• Molecular Weight: 1100.29 g/mol
• Exact Mass: 1098.46
• IUPAC Name: (4S,7S,9aS)-N-[2-[[4-[[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride
• SMILES: CNC(C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(COCc3ccc(COCC(NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)C(C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)cc3)c3ccccc3)N2C1=O.Cl.Cl
• InChI: InChI=1S/C54H74N8O8S2.2ClH/c1-33(55-7)47(63)57-39-23-25-71-43-27-53(3,4)45(61(43)51(39)67)49(65)59-41(37-15-11-9-12-16-37)31-69-29-35-19-21-36(22-20-35)30-70-32-42(38-17-13-10-14-18-38)60-50(66)46-54(5,6)28-44-62(46)52(68)40(24-26-72-44)58-48(64)34(2)56-8;;/h9-22,33-34,39-46,55-56H,23-32H2,1-8H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66);2*1H/t33?,34?,39-,40-,41?,42?,43-,44-,45+,46+;;/m0../s1
• InChIKey: MKGBDZVQMDDSFY-SVKFOSPXSA-N
• XLogP: 5.64
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1100.29
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-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)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride (CID 146596897) is (4S,7S,9aS)-N-[2-[[4-[[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-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)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-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)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride is CNC(C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(COCc3ccc(COCC(NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)C(C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)cc3)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)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride?

The InChIKey is MKGBDZVQMDDSFY-SVKFOSPXSA-N. The full InChI is InChI=1S/C54H74N8O8S2.2ClH/c1-33(55-7)47(63)57-39-23-25-71-43-27-53(3,4)45(61(43)51(39)67)49(65)59-41(37-15-11-9-12-16-37)31-69-29-35-19-21-36(22-20-35)30-70-32-42(38-17-13-10-14-18-38)60-50(66)46-54(5,6)28-44-62(46)52(68)40(24-26-72-44)58-48(64)34(2)56-8;;/h9-22,33-34,39-46,55-56H,23-32H2,1-8H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66);2*1H/t33?,34?,39-,40-,41?,42?,43-,44-,45+,46+;;/m0../s1.

What are the key properties of (4S,7S,9aS)-N-[2-[[4-[[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-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)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride has a molecular weight of 1100.29 g/mol, XLogP of 5.64, 20 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)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride is sourced from PubChem (CID 146596897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).