(7S,9aS)-N-[(1S)-2-[8-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-1-phenylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C46H66N4O6S2 — CID 155468655

About (7S,9aS)-N-[(1S)-2-[8-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-1-phenylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(7S,9aS)-N-[(1S)-2-[8-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-1-phenylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 155468655) has the molecular formula C46H66N4O6S2 and a molecular weight of 835.19 g/mol. Its IUPAC name is (7S,9aS)-N-[(1S)-2-[8-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-1-phenylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (7S,9aS)-N-[(1S)-2-[8-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-1-phenylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 155468655
• Molecular Formula: C46H66N4O6S2
• Molecular Weight: 835.19 g/mol
• Exact Mass: 834.44
• IUPAC Name: (7S,9aS)-N-[(1S)-2-[8-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-1-phenylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CC1(C)C[C@@H]2SCCCC(=O)N2[C@@H]1C(=O)N[C@H](COCCCCCCCCOC[C@@H](NC(=O)[C@H]1N2C(=O)CCCS[C@H]2CC1(C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H66N4O6S2/c1-45(2)29-39-49(37(51)23-17-27-57-39)41(45)43(53)47-35(33-19-11-9-12-20-33)31-55-25-15-7-5-6-8-16-26-56-32-36(34-21-13-10-14-22-34)48-44(54)42-46(3,4)30-40-50(42)38(52)24-18-28-58-40/h9-14,19-22,35-36,39-42H,5-8,15-18,23-32H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-,39+,40+,41-,42-/m1/s1
• InChIKey: UNCPDPVNYZIMPY-HEMKMFBASA-N
• XLogP: 8.04
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.19
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,9aS)-N-[(1S)-2-[8-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-1-phenylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The IUPAC name of (7S,9aS)-N-[(1S)-2-[8-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-1-phenylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 155468655) is (7S,9aS)-N-[(1S)-2-[8-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-1-phenylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

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

The canonical SMILES for (7S,9aS)-N-[(1S)-2-[8-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-1-phenylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CC1(C)C[C@@H]2SCCCC(=O)N2[C@@H]1C(=O)N[C@H](COCCCCCCCCOC[C@@H](NC(=O)[C@H]1N2C(=O)CCCS[C@H]2CC1(C)C)c1ccccc1)c1ccccc1.

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

The InChIKey is UNCPDPVNYZIMPY-HEMKMFBASA-N. The full InChI is InChI=1S/C46H66N4O6S2/c1-45(2)29-39-49(37(51)23-17-27-57-39)41(45)43(53)47-35(33-19-11-9-12-20-33)31-55-25-15-7-5-6-8-16-26-56-32-36(34-21-13-10-14-22-34)48-44(54)42-46(3,4)30-40-50(42)38(52)24-18-28-58-40/h9-14,19-22,35-36,39-42H,5-8,15-18,23-32H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-,39+,40+,41-,42-/m1/s1.

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

(7S,9aS)-N-[(1S)-2-[8-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-1-phenylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 835.19 g/mol, XLogP of 8.04, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9aS)-N-[(1S)-2-[8-[(2S)-2-[[(7S,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-1-phenylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 155468655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).