(4S,7S,9aS)-N-[2-[10-[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]decoxy]-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

C56H86N8O8S2 — CID 146597124

About (4S,7S,9aS)-N-[2-[10-[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]decoxy]-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

(4S,7S,9aS)-N-[2-[10-[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]decoxy]-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 (PubChem CID 146597124) has the molecular formula C56H86N8O8S2 and a molecular weight of 1063.49 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[2-[10-[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]decoxy]-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.

Molecular Properties

• Compound Name: (4S,7S,9aS)-N-[2-[10-[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]decoxy]-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
• PubChem CID: 146597124
• Molecular Formula: C56H86N8O8S2
• Molecular Weight: 1063.49 g/mol
• Exact Mass: 1062.60
• IUPAC Name: (4S,7S,9aS)-N-[2-[10-[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]decoxy]-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
• SMILES: CNC(C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(COCCCCCCCCCCOCC(NC(=O)[C@H]3N4C(=O)[C@@H](NC(=O)C(C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O
• InChI: InChI=1S/C56H86N8O8S2/c1-37(57-7)49(65)59-41-27-31-73-45-33-55(3,4)47(63(45)53(41)69)51(67)61-43(39-23-17-15-18-24-39)35-71-29-21-13-11-9-10-12-14-22-30-72-36-44(40-25-19-16-20-26-40)62-52(68)48-56(5,6)34-46-64(48)54(70)42(28-32-74-46)60-50(66)38(2)58-8/h15-20,23-26,37-38,41-48,57-58H,9-14,21-22,27-36H2,1-8H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t37?,38?,41-,42-,43?,44?,45-,46-,47+,48+/m0/s1
• InChIKey: MFVOUKKXIUAIFY-MTYQYHKOSA-N
• XLogP: 6.22
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1063.49
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[2-[10-[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]decoxy]-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?

The IUPAC name of (4S,7S,9aS)-N-[2-[10-[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]decoxy]-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 (CID 146597124) is (4S,7S,9aS)-N-[2-[10-[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]decoxy]-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.

What is the SMILES notation for (4S,7S,9aS)-N-[2-[10-[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]decoxy]-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?

The canonical SMILES for (4S,7S,9aS)-N-[2-[10-[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]decoxy]-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 is CNC(C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(COCCCCCCCCCCOCC(NC(=O)[C@H]3N4C(=O)[C@@H](NC(=O)C(C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[2-[10-[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]decoxy]-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?

The InChIKey is MFVOUKKXIUAIFY-MTYQYHKOSA-N. The full InChI is InChI=1S/C56H86N8O8S2/c1-37(57-7)49(65)59-41-27-31-73-45-33-55(3,4)47(63(45)53(41)69)51(67)61-43(39-23-17-15-18-24-39)35-71-29-21-13-11-9-10-12-14-22-30-72-36-44(40-25-19-16-20-26-40)62-52(68)48-56(5,6)34-46-64(48)54(70)42(28-32-74-46)60-50(66)38(2)58-8/h15-20,23-26,37-38,41-48,57-58H,9-14,21-22,27-36H2,1-8H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t37?,38?,41-,42-,43?,44?,45-,46-,47+,48+/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[2-[10-[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]decoxy]-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?

(4S,7S,9aS)-N-[2-[10-[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]decoxy]-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 has a molecular weight of 1063.49 g/mol, XLogP of 6.22, 27 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-[10-[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]decoxy]-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 is sourced from PubChem (CID 146597124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).