tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate

C73H102F2N10O10 — CID 139452313

About tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 139452313) has the molecular formula C73H102F2N10O10 and a molecular weight of 1317.67 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 139452313
• Molecular Formula: C73H102F2N10O10
• Molecular Weight: 1317.67 g/mol
• Exact Mass: 1316.77
• IUPAC Name: tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-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)CN1CCOCN1CC(C)(C(=O)NCCNC(=O)C2(C)CN(C(=O)CN3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3CN3CCOC[C@H]3C)c3cc(Cc4ccc(F)cc4)ccc32)c2ccc(Cc3ccc(F)cc3)cc21
• InChI: InChI=1S/C73H102F2N10O10/c1-49-37-80(59(39-78-27-30-91-44-51(78)3)41-83(49)68(89)94-70(5,6)7)29-32-93-48-82-46-72(11,61-23-17-55(35-63(61)82)33-53-13-19-57(74)20-14-53)66(87)76-25-26-77-67(88)73(12)47-85(64-36-56(18-24-62(64)73)34-54-15-21-58(75)22-16-54)65(86)43-81-38-50(2)84(69(90)95-71(8,9)10)42-60(81)40-79-28-31-92-45-52(79)4/h13-24,35-36,49-52,59-60H,25-34,37-48H2,1-12H3,(H,76,87)(H,77,88)/t49-,50-,51-,52-,59+,60+,72?,73?/m1/s1
• InChIKey: RMNNZGPPCUBARA-UDTOHRHFSA-N
• XLogP: 7.80
• TPSA: 181.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.67
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate (CID 139452313) is tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-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)CN1CCOCN1CC(C)(C(=O)NCCNC(=O)C2(C)CN(C(=O)CN3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3CN3CCOC[C@H]3C)c3cc(Cc4ccc(F)cc4)ccc32)c2ccc(Cc3ccc(F)cc3)cc21.

What is the InChIKey of tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is RMNNZGPPCUBARA-UDTOHRHFSA-N. The full InChI is InChI=1S/C73H102F2N10O10/c1-49-37-80(59(39-78-27-30-91-44-51(78)3)41-83(49)68(89)94-70(5,6)7)29-32-93-48-82-46-72(11,61-23-17-55(35-63(61)82)33-53-13-19-57(74)20-14-53)66(87)76-25-26-77-67(88)73(12)47-85(64-36-56(18-24-62(64)73)34-54-15-21-58(75)22-16-54)65(86)43-81-38-50(2)84(69(90)95-71(8,9)10)42-60(81)40-79-28-31-92-45-52(79)4/h13-24,35-36,49-52,59-60H,25-34,37-48H2,1-12H3,(H,76,87)(H,77,88)/t49-,50-,51-,52-,59+,60+,72?,73?/m1/s1.

What are the key properties of tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 1317.67 g/mol, XLogP of 7.80, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[2-[[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]methoxy]ethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139452313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).