tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

C88H112N12O18 — CID 175987233

About tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 175987233) has the molecular formula C88H112N12O18 and a molecular weight of 1625.93 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
• PubChem CID: 175987233
• Molecular Formula: C88H112N12O18
• Molecular Weight: 1625.93 g/mol
• Exact Mass: 1624.82
• IUPAC Name: tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
• SMILES: CCCC[C@H](NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
• InChI: InChI=1S/C88H112N12O18/c1-15-16-35-64(79(108)98-69(46-74(103)117-87(9,10)11)81(110)96-66(75(90)104)44-54-28-25-27-53-26-17-18-29-57(53)54)94-80(109)68(45-55-49-100(84(113)118-88(12,13)14)71-36-24-23-30-58(55)71)93-72(101)48-91-77(106)67(43-52-37-39-56(40-38-52)115-85(3,4)5)97-76(105)51(2)92-78(107)65(41-42-73(102)116-86(6,7)8)95-82(111)70(47-89)99-83(112)114-50-63-61-33-21-19-31-59(61)60-32-20-22-34-62(60)63/h17-34,36-40,49,51,63-70H,15-16,35,41-48,50,89H2,1-14H3,(H2,90,104)(H,91,106)(H,92,107)(H,93,101)(H,94,109)(H,95,111)(H,96,110)(H,97,105)(H,98,108)(H,99,112)/t51-,64-,65+,66-,67-,68-,69-,70+/m0/s1
• InChIKey: AXDJLUBZDASRTD-IJACRGQOSA-N
• XLogP: 7.71
• TPSA: 433.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1625.93
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (CID 175987233) is tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is CCCC[C@H](NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O.

What is the InChIKey of tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

The InChIKey is AXDJLUBZDASRTD-IJACRGQOSA-N. The full InChI is InChI=1S/C88H112N12O18/c1-15-16-35-64(79(108)98-69(46-74(103)117-87(9,10)11)81(110)96-66(75(90)104)44-54-28-25-27-53-26-17-18-29-57(53)54)94-80(109)68(45-55-49-100(84(113)118-88(12,13)14)71-36-24-23-30-58(55)71)93-72(101)48-91-77(106)67(43-52-37-39-56(40-38-52)115-85(3,4)5)97-76(105)51(2)92-78(107)65(41-42-73(102)116-86(6,7)8)95-82(111)70(47-89)99-83(112)114-50-63-61-33-21-19-31-59(61)60-32-20-22-34-62(60)63/h17-34,36-40,49,51,63-70H,15-16,35,41-48,50,89H2,1-14H3,(H2,90,104)(H,91,106)(H,92,107)(H,93,101)(H,94,109)(H,95,111)(H,96,110)(H,97,105)(H,98,108)(H,99,112)/t51-,64-,65+,66-,67-,68-,69-,70+/m0/s1.

What are the key properties of tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?

tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 1625.93 g/mol, XLogP of 7.71, 36 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]acetyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 175987233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).