tert-butyl (2R,5S)-4-[2-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-6-[(4-fluorophenyl)methyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate

C70H91F2N9O12 — CID 161219784

About tert-butyl (2R,5S)-4-[2-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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 161219784) has the molecular formula C70H91F2N9O12 and a molecular weight of 1288.54 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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: 161219784
• Molecular Formula: C70H91F2N9O12
• Molecular Weight: 1288.54 g/mol
• Exact Mass: 1287.68
• IUPAC Name: tert-butyl (2R,5S)-4-[2-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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)N1CC(C)(C(=O)NCCNC(=O)c2ccc(F)c(NC(=O)[C@@H]3c4ccccc4CN3C(=O)[C@@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C3CCOCC3)c2)c2ccc(Cc3ccc(F)cc3)cc21
• InChI: InChI=1S/C70H91F2N9O12/c1-43-36-78(52(38-77-28-31-91-41-44(77)2)39-79(43)67(89)93-69(7,8)9)40-60(83)81-42-70(10,55-22-18-47(33-58(55)81)32-46-16-20-51(71)21-17-46)65(87)74-27-26-73-62(84)49-19-23-56(72)57(34-49)75-63(85)61-53-15-13-12-14-50(53)37-80(61)64(86)54(48-24-29-90-30-25-48)35-59(82)45(3)76(11)66(88)92-68(4,5)6/h12-23,33-34,43-45,48,52,54,61H,24-32,35-42H2,1-11H3,(H,73,84)(H,74,87)(H,75,85)/t43-,44-,45+,52+,54+,61+,70?/m1/s1
• InChIKey: UXIVGNUJSOIYPN-BHWWPIAESA-N
• XLogP: 8.02
• TPSA: 229.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.54
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
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 (2R,5S)-4-[2-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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 161219784) is tert-butyl (2R,5S)-4-[2-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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)N1CC(C)(C(=O)NCCNC(=O)c2ccc(F)c(NC(=O)[C@@H]3c4ccccc4CN3C(=O)[C@@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C3CCOCC3)c2)c2ccc(Cc3ccc(F)cc3)cc21.

What is the InChIKey of tert-butyl (2R,5S)-4-[2-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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 UXIVGNUJSOIYPN-BHWWPIAESA-N. The full InChI is InChI=1S/C70H91F2N9O12/c1-43-36-78(52(38-77-28-31-91-41-44(77)2)39-79(43)67(89)93-69(7,8)9)40-60(83)81-42-70(10,55-22-18-47(33-58(55)81)32-46-16-20-51(71)21-17-46)65(87)74-27-26-73-62(84)49-19-23-56(72)57(34-49)75-63(85)61-53-15-13-12-14-50(53)37-80(61)64(86)54(48-24-29-90-30-25-48)35-59(82)45(3)76(11)66(88)92-68(4,5)6/h12-23,33-34,43-45,48,52,54,61H,24-32,35-42H2,1-11H3,(H,73,84)(H,74,87)(H,75,85)/t43-,44-,45+,52+,54+,61+,70?/m1/s1.

What are the key properties of tert-butyl (2R,5S)-4-[2-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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 1288.54 g/mol, XLogP of 8.02, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[2-[3-[2-[[4-fluoro-3-[[(1S)-2-[(2S,5S)-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(oxan-4-yl)-4-oxohexanoyl]-1,3-dihydroisoindole-1-carbonyl]amino]benzoyl]amino]ethylcarbamoyl]-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 161219784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).