tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C65H99N7O12S2 — CID 159661408

About tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 159661408) has the molecular formula C65H99N7O12S2 and a molecular weight of 1234.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 159661408
• Molecular Formula: C65H99N7O12S2
• Molecular Weight: 1234.68 g/mol
• Exact Mass: 1233.68
• IUPAC Name: tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)C[C@H](COCCCCCCCCOC[C@@H](NC(=O)[C@H]3N4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C65H99N7O12S2/c1-42(69(13)60(79)83-62(3,4)5)55(74)66-47-31-35-85-51-38-64(9,10)53(71(51)58(47)77)50(73)37-46(44-27-21-19-22-28-44)40-81-33-25-17-15-16-18-26-34-82-41-49(45-29-23-20-24-30-45)68-57(76)54-65(11,12)39-52-72(54)59(78)48(32-36-86-52)67-56(75)43(2)70(14)61(80)84-63(6,7)8/h19-24,27-30,42-43,46-49,51-54H,15-18,25-26,31-41H2,1-14H3,(H,66,74)(H,67,75)(H,68,76)/t42-,43-,46+,47-,48-,49+,51-,52-,53+,54+/m0/s1
• InChIKey: STTGLVSPQUOTGB-ZZPCSWIASA-N
• XLogP: 9.62
• TPSA: 222.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.68
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 159661408) is tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)C[C@H](COCCCCCCCCOC[C@@H](NC(=O)[C@H]3N4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is STTGLVSPQUOTGB-ZZPCSWIASA-N. The full InChI is InChI=1S/C65H99N7O12S2/c1-42(69(13)60(79)83-62(3,4)5)55(74)66-47-31-35-85-51-38-64(9,10)53(71(51)58(47)77)50(73)37-46(44-27-21-19-22-28-44)40-81-33-25-17-15-16-18-26-34-82-41-49(45-29-23-20-24-30-45)68-57(76)54-65(11,12)39-52-72(54)59(78)48(32-36-86-52)67-56(75)43(2)70(14)61(80)84-63(6,7)8/h19-24,27-30,42-43,46-49,51-54H,15-18,25-26,31-41H2,1-14H3,(H,66,74)(H,67,75)(H,68,76)/t42-,43-,46+,47-,48-,49+,51-,52-,53+,54+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1234.68 g/mol, XLogP of 9.62, 26 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[(3S)-4-[8-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]octoxy]-3-phenylbutanoyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 159661408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).