tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate

C76H109N13O16 — CID 121286670

About tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 121286670) has the molecular formula C76H109N13O16 and a molecular weight of 1460.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 121286670
• Molecular Formula: C76H109N13O16
• Molecular Weight: 1460.78 g/mol
• Exact Mass: 1459.81
• IUPAC Name: tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@@H](C(=O)N[C@@H]1C(=O)N2C(CC[C@@H]1CNC(=O)CCc1cn(CCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]3CCC4CC[C@H](CO)[C@H](NC(=O)[C@H](CC)N(C)C(=O)OC(C)(C)C)C(=O)N43)c3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C76H109N13O16/c1-11-57(85(9)73(99)104-75(3,4)5)66(92)81-64-52(28-31-55-33-35-59(88(55)71(64)97)68(94)79-62(49-22-16-13-17-23-49)50-24-18-14-19-25-50)46-78-61(91)37-30-54-47-87(84-83-54)39-41-102-43-45-103-44-42-101-40-38-77-70(96)63(51-26-20-15-21-27-51)80-69(95)60-36-34-56-32-29-53(48-90)65(72(98)89(56)60)82-67(93)58(12-2)86(10)74(100)105-76(6,7)8/h13-27,47,52-53,55-60,62-65,90H,11-12,28-46,48H2,1-10H3,(H,77,96)(H,78,91)(H,79,94)(H,80,95)(H,81,92)(H,82,93)/t52-,53-,55?,56?,57+,58+,59+,60+,63+,64+,65+/m1/s1
• InChIKey: COWRYDYBKIEEQP-VVEYYAFDSA-N
• XLogP: 5.05
• TPSA: 352.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1460.78
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate (CID 121286670) is tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@@H](C(=O)N[C@@H]1C(=O)N2C(CC[C@@H]1CNC(=O)CCc1cn(CCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]3CCC4CC[C@H](CO)[C@H](NC(=O)[C@H](CC)N(C)C(=O)OC(C)(C)C)C(=O)N43)c3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is COWRYDYBKIEEQP-VVEYYAFDSA-N. The full InChI is InChI=1S/C76H109N13O16/c1-11-57(85(9)73(99)104-75(3,4)5)66(92)81-64-52(28-31-55-33-35-59(88(55)71(64)97)68(94)79-62(49-22-16-13-17-23-49)50-24-18-14-19-25-50)46-78-61(91)37-30-54-47-87(84-83-54)39-41-102-43-45-103-44-42-101-40-38-77-70(96)63(51-26-20-15-21-27-51)80-69(95)60-36-34-56-32-29-53(48-90)65(72(98)89(56)60)82-67(93)58(12-2)86(10)74(100)105-76(6,7)8/h13-27,47,52-53,55-60,62-65,90H,11-12,28-46,48H2,1-10H3,(H,77,96)(H,78,91)(H,79,94)(H,80,95)(H,81,92)(H,82,93)/t52-,53-,55?,56?,57+,58+,59+,60+,63+,64+,65+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1460.78 g/mol, XLogP of 5.05, 34 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(3S,6S,7R)-3-(benzhydrylcarbamoyl)-7-[[3-[1-[2-[2-[2-[2-[[(2S)-2-[[(3S,6S,7S)-7-(hydroxymethyl)-6-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 121286670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).