tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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

C67H100N8O12S2 — CID 155415969

About tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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 155415969) has the molecular formula C67H100N8O12S2 and a molecular weight of 1273.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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: 155415969
• Molecular Formula: C67H100N8O12S2
• Molecular Weight: 1273.71 g/mol
• Exact Mass: 1272.69
• IUPAC Name: tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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)N[C@H]3c4ccccc4C[C@H]3OCCCCCCCCCCO[C@@H]3Cc4ccccc4C3NC(=O)[C@H]3N4C(=O)[C@@H](NC(=O)CN(C)C(=O)OC(C)(C)C)CCS[C@H]4CC3(C)C)N2C1=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C67H100N8O12S2/c1-41(73(13)63(83)87-65(5,6)7)57(77)69-47-31-35-89-52-39-67(10,11)56(75(52)61(47)81)59(79)71-54-45-29-23-21-27-43(45)37-49(54)85-33-25-19-17-15-14-16-18-24-32-84-48-36-42-26-20-22-28-44(42)53(48)70-58(78)55-66(8,9)38-51-74(55)60(80)46(30-34-88-51)68-50(76)40-72(12)62(82)86-64(2,3)4/h20-23,26-29,41,46-49,51-56H,14-19,24-25,30-40H2,1-13H3,(H,68,76)(H,69,77)(H,70,78)(H,71,79)/t41-,46-,47-,48+,49+,51-,52-,53?,54-,55+,56+/m0/s1
• InChIKey: BXVDRFLIUOTAQS-FPXFXWAPSA-N
• XLogP: 8.98
• TPSA: 234.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.71
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
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-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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 155415969) is tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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)N[C@H]3c4ccccc4C[C@H]3OCCCCCCCCCCO[C@@H]3Cc4ccccc4C3NC(=O)[C@H]3N4C(=O)[C@@H](NC(=O)CN(C)C(=O)OC(C)(C)C)CCS[C@H]4CC3(C)C)N2C1=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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 BXVDRFLIUOTAQS-FPXFXWAPSA-N. The full InChI is InChI=1S/C67H100N8O12S2/c1-41(73(13)63(83)87-65(5,6)7)57(77)69-47-31-35-89-52-39-67(10,11)56(75(52)61(47)81)59(79)71-54-45-29-23-21-27-43(45)37-49(54)85-33-25-19-17-15-14-16-18-24-32-84-48-36-42-26-20-22-28-44(42)53(48)70-58(78)55-66(8,9)38-51-74(55)60(80)46(30-34-88-51)68-50(76)40-72(12)62(82)86-64(2,3)4/h20-23,26-29,41,46-49,51-56H,14-19,24-25,30-40H2,1-13H3,(H,68,76)(H,69,77)(H,70,78)(H,71,79)/t41-,46-,47-,48+,49+,51-,52-,53?,54-,55+,56+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-7-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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 1273.71 g/mol, XLogP of 8.98, 23 rotatable bonds, 4 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-[[(1S,2R)-2-[10-[[(2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]decoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]-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 155415969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).