tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate

C68H87F3N10O12 — CID 138626507

About tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 138626507) has the molecular formula C68H87F3N10O12 and a molecular weight of 1293.50 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 138626507
• Molecular Formula: C68H87F3N10O12
• Molecular Weight: 1293.50 g/mol
• Exact Mass: 1292.65
• IUPAC Name: tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: C[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1C[C@@](C)(C(=O)NCC(=O)Nc2ccc3c(c2)[C@@H](C(=O)Nc2c(F)cccc2F)N(C(=O)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCOCC2)C3)c2ccc(Cc3ccc(F)cc3)cc21
• InChI: InChI=1S/C68H87F3N10O12/c1-40-33-78(49(35-77-25-28-91-38-41(77)2)36-79(40)65(89)93-67(7,8)9)37-56(83)81-39-68(10,51-22-17-44(30-54(51)81)29-43-15-19-47(69)20-16-43)63(87)72-32-55(82)73-48-21-18-46-34-80(59(50(46)31-48)61(85)75-58-52(70)13-12-14-53(58)71)62(86)57(45-23-26-90-27-24-45)74-60(84)42(3)76(11)64(88)92-66(4,5)6/h12-22,30-31,40-42,45,49,57,59H,23-29,32-39H2,1-11H3,(H,72,87)(H,73,82)(H,74,84)(H,75,85)/t40-,41-,42+,49+,57?,59+,68-/m1/s1
• InChIKey: HDGYLDAGGKYATQ-VSLMUABASA-N
• XLogP: 7.27
• TPSA: 241.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.50
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate (CID 138626507) is tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate is C[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1C[C@@](C)(C(=O)NCC(=O)Nc2ccc3c(c2)[C@@H](C(=O)Nc2c(F)cccc2F)N(C(=O)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCOCC2)C3)c2ccc(Cc3ccc(F)cc3)cc21.

What is the InChIKey of tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is HDGYLDAGGKYATQ-VSLMUABASA-N. The full InChI is InChI=1S/C68H87F3N10O12/c1-40-33-78(49(35-77-25-28-91-38-41(77)2)36-79(40)65(89)93-67(7,8)9)37-56(83)81-39-68(10,51-22-17-44(30-54(51)81)29-43-15-19-47(69)20-16-43)63(87)72-32-55(82)73-48-21-18-46-34-80(59(50(46)31-48)61(85)75-58-52(70)13-12-14-53(58)71)62(86)57(45-23-26-90-27-24-45)74-60(84)42(3)76(11)64(88)92-66(4,5)6/h12-22,30-31,40-42,45,49,57,59H,23-29,32-39H2,1-11H3,(H,72,87)(H,73,82)(H,74,84)(H,75,85)/t40-,41-,42+,49+,57?,59+,68-/m1/s1.

What are the key properties of tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 1293.50 g/mol, XLogP of 7.27, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[2-[(3S)-3-[[2-[[(3S)-3-[(2,6-difluorophenyl)carbamoyl]-2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-2-oxoethyl]carbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 138626507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).