tert-butyl (2R,5S)-4-[2-[(3S)-3-[[(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]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

C66H84F3N9O11 — CID 138626278

About tert-butyl (2R,5S)-4-[2-[(3S)-3-[[(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]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-[[(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]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 138626278) has the molecular formula C66H84F3N9O11 and a molecular weight of 1236.44 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[(3S)-3-[[(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]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-[[(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]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: 138626278
• Molecular Formula: C66H84F3N9O11
• Molecular Weight: 1236.44 g/mol
• Exact Mass: 1235.62
• IUPAC Name: tert-butyl (2R,5S)-4-[2-[(3S)-3-[[(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]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)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/C66H84F3N9O11/c1-39-32-75(48(34-74-25-28-87-37-40(74)2)35-76(39)63(85)89-65(7,8)9)36-54(79)78-38-66(10,50-22-17-43(30-53(50)78)29-42-15-19-46(67)20-16-42)61(83)70-47-21-18-45-33-77(57(49(45)31-47)59(81)72-56-51(68)13-12-14-52(56)69)60(82)55(44-23-26-86-27-24-44)71-58(80)41(3)73(11)62(84)88-64(4,5)6/h12-22,30-31,39-41,44,48,55,57H,23-29,32-38H2,1-11H3,(H,70,83)(H,71,80)(H,72,81)/t39-,40-,41+,48+,55?,57+,66-/m1/s1
• InChIKey: DZRNJBJRLNNXBA-RQFRSJQCSA-N
• XLogP: 8.16
• TPSA: 211.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.44
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[(3S)-3-[[(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]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-[[(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]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 138626278) is tert-butyl (2R,5S)-4-[2-[(3S)-3-[[(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]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-[[(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]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-[[(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]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)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-[[(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]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 DZRNJBJRLNNXBA-RQFRSJQCSA-N. The full InChI is InChI=1S/C66H84F3N9O11/c1-39-32-75(48(34-74-25-28-87-37-40(74)2)35-76(39)63(85)89-65(7,8)9)36-54(79)78-38-66(10,50-22-17-43(30-53(50)78)29-42-15-19-46(67)20-16-42)61(83)70-47-21-18-45-33-77(57(49(45)31-47)59(81)72-56-51(68)13-12-14-52(56)69)60(82)55(44-23-26-86-27-24-44)71-58(80)41(3)73(11)62(84)88-64(4,5)6/h12-22,30-31,39-41,44,48,55,57H,23-29,32-38H2,1-11H3,(H,70,83)(H,71,80)(H,72,81)/t39-,40-,41+,48+,55?,57+,66-/m1/s1.

What are the key properties of tert-butyl (2R,5S)-4-[2-[(3S)-3-[[(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]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-[[(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]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 1236.44 g/mol, XLogP of 8.16, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[2-[(3S)-3-[[(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]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 138626278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).