(2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one

C69H83Cl2FN12O8 — CID 167640349

About (2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one

(2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one (PubChem CID 167640349) has the molecular formula C69H83Cl2FN12O8 and a molecular weight of 1298.40 g/mol. Its IUPAC name is (2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one.

Molecular Properties

• Compound Name: (2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one
• PubChem CID: 167640349
• Molecular Formula: C69H83Cl2FN12O8
• Molecular Weight: 1298.40 g/mol
• Exact Mass: 1296.58
• IUPAC Name: (2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one
• SMILES: [C-]#[N+]c1nn(CCCC(=O)CCOCCOCCOCCOCCN2CCN(C(=O)N3C(c4ccc(C(C)(C)C)cc4OCC)=N[C@@](C)(c4ccc(Cl)cc4)[C@@]3(C)c3ccc(Cl)cc3)CC2)c2c1-c1cnc(N)c(n1)N1CCC[C@@H]1c1cc(F)cc(c1)C(=O)N(C)C2
• InChI: InChI=1S/C69H83Cl2FN12O8/c1-9-92-59-43-50(67(2,3)4)18-23-55(59)63-77-68(5,48-14-19-51(70)20-15-48)69(6,49-16-21-52(71)22-17-49)84(63)66(87)81-29-27-80(28-30-81)31-33-89-35-37-91-39-38-90-36-34-88-32-24-54(85)12-10-26-83-58-45-79(8)65(86)47-40-46(41-53(72)42-47)57-13-11-25-82(57)64-61(73)75-44-56(76-64)60(58)62(74-7)78-83/h14-23,40-44,57H,9-13,24-39,45H2,1-6,8H3,(H2,73,75)/t57-,68+,69-/m1/s1
• InChIKey: NADVPHPMNDIOAY-DAVCOOIJSA-N
• XLogP: 11.68
• TPSA: 199.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.40
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one?

The IUPAC name of (2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one (CID 167640349) is (2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one.

What is the SMILES notation for (2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one?

The canonical SMILES for (2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one is [C-]#[N+]c1nn(CCCC(=O)CCOCCOCCOCCOCCN2CCN(C(=O)N3C(c4ccc(C(C)(C)C)cc4OCC)=N[C@@](C)(c4ccc(Cl)cc4)[C@@]3(C)c3ccc(Cl)cc3)CC2)c2c1-c1cnc(N)c(n1)N1CCC[C@@H]1c1cc(F)cc(c1)C(=O)N(C)C2.

What is the InChIKey of (2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one?

The InChIKey is NADVPHPMNDIOAY-DAVCOOIJSA-N. The full InChI is InChI=1S/C69H83Cl2FN12O8/c1-9-92-59-43-50(67(2,3)4)18-23-55(59)63-77-68(5,48-14-19-51(70)20-15-48)69(6,49-16-21-52(71)22-17-49)84(63)66(87)81-29-27-80(28-30-81)31-33-89-35-37-91-39-38-90-36-34-88-32-24-54(85)12-10-26-83-58-45-79(8)65(86)47-40-46(41-53(72)42-47)57-13-11-25-82(57)64-61(73)75-44-56(76-64)60(58)62(74-7)78-83/h14-23,40-44,57H,9-13,24-39,45H2,1-6,8H3,(H2,73,75)/t57-,68+,69-/m1/s1.

What are the key properties of (2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one?

(2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one has a molecular weight of 1298.40 g/mol, XLogP of 11.68, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-8-amino-15-[6-[2-[2-[2-[2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexyl]-22-fluoro-13-isocyano-18-methyl-6,9,14,15,18,25-hexazapentacyclo[18.3.1.17,11.02,6.012,16]pentacosa-1(24),7(25),8,10,12(16),13,20,22-octaen-19-one is sourced from PubChem (CID 167640349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).