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]-2-oxoethyl]-2-methyl-5-[(3-methylmorpholin-4-yl)methyl]piperazine-1-carboxylate

C72H98F2N10O10 — CID 145399645

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]-2-oxoethyl]-2-methyl-5-[(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]-2-oxoethyl]-2-methyl-5-[(3-methylmorpholin-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 145399645) has the molecular formula C72H98F2N10O10 and a molecular weight of 1301.63 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]-2-oxoethyl]-2-methyl-5-[(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]-2-oxoethyl]-2-methyl-5-[(3-methylmorpholin-4-yl)methyl]piperazine-1-carboxylate
• PubChem CID: 145399645
• Molecular Formula: C72H98F2N10O10
• Molecular Weight: 1301.63 g/mol
• Exact Mass: 1300.74
• 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]-2-oxoethyl]-2-methyl-5-[(3-methylmorpholin-4-yl)methyl]piperazine-1-carboxylate
• SMILES: CC1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(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/C72H98F2N10O10/c1-47-35-79(57(37-77-27-29-91-43-49(77)3)39-81(47)67(89)93-69(5,6)7)41-63(85)83-45-71(11,59-23-17-53(33-61(59)83)31-51-13-19-55(73)20-14-51)65(87)75-25-26-76-66(88)72(12)46-84(62-34-54(18-24-60(62)72)32-52-15-21-56(74)22-16-52)64(86)42-80-36-48(2)82(68(90)94-70(8,9)10)40-58(80)38-78-28-30-92-44-50(78)4/h13-24,33-34,47-50,57-58H,25-32,35-46H2,1-12H3,(H,75,87)(H,76,88)/t47-,48-,49-,50?,57+,58+,71?,72?/m1/s1
• InChIKey: SBHBYIROQDECNQ-GXCAIWODSA-N
• XLogP: 7.35
• TPSA: 189.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.63
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
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-[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]-2-oxoethyl]-2-methyl-5-[(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]-2-oxoethyl]-2-methyl-5-[(3-methylmorpholin-4-yl)methyl]piperazine-1-carboxylate (CID 145399645) 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]-2-oxoethyl]-2-methyl-5-[(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]-2-oxoethyl]-2-methyl-5-[(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]-2-oxoethyl]-2-methyl-5-[(3-methylmorpholin-4-yl)methyl]piperazine-1-carboxylate is CC1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(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]-2-oxoethyl]-2-methyl-5-[(3-methylmorpholin-4-yl)methyl]piperazine-1-carboxylate?

The InChIKey is SBHBYIROQDECNQ-GXCAIWODSA-N. The full InChI is InChI=1S/C72H98F2N10O10/c1-47-35-79(57(37-77-27-29-91-43-49(77)3)39-81(47)67(89)93-69(5,6)7)41-63(85)83-45-71(11,59-23-17-53(33-61(59)83)31-51-13-19-55(73)20-14-51)65(87)75-25-26-76-66(88)72(12)46-84(62-34-54(18-24-60(62)72)32-52-15-21-56(74)22-16-52)64(86)42-80-36-48(2)82(68(90)94-70(8,9)10)40-58(80)38-78-28-30-92-44-50(78)4/h13-24,33-34,47-50,57-58H,25-32,35-46H2,1-12H3,(H,75,87)(H,76,88)/t47-,48-,49-,50?,57+,58+,71?,72?/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]-2-oxoethyl]-2-methyl-5-[(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]-2-oxoethyl]-2-methyl-5-[(3-methylmorpholin-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 1301.63 g/mol, XLogP of 7.35, 17 rotatable bonds, 2 hydrogen bond donors, and 14 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]-2-oxoethyl]-2-methyl-5-[(3-methylmorpholin-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 145399645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).