4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide

C65H78Cl2FN13O6 — CID 166507186

About 4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide

4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide (PubChem CID 166507186) has the molecular formula C65H78Cl2FN13O6 and a molecular weight of 1227.33 g/mol. Its IUPAC name is 4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide
• PubChem CID: 166507186
• Molecular Formula: C65H78Cl2FN13O6
• Molecular Weight: 1227.33 g/mol
• Exact Mass: 1225.56
• IUPAC Name: 4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide
• SMILES: CCOc1cc(C(C)(C)C)ccc1/C(=N\[C@@](C)(c1ccc(Cl)cc1)C(C)c1ccc(Cl)cc1)NC(=O)N1CCN(CCOCCOCCC(=O)N(C)CCn2nc3c(c2C#N)-c2cnc(N)c(n2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CC1
• InChI: InChI=1S/C65H78Cl2FN13O6/c1-9-87-56-37-45(64(3,4)5)16-22-50(56)60(74-65(6,44-14-19-47(67)20-15-44)42(2)43-12-17-46(66)18-13-43)73-63(84)79-29-27-78(28-30-79)32-34-86-36-35-85-33-24-57(82)76(7)26-31-81-55(39-69)58-52-40-71-59(70)61(72-52)80-25-10-11-54(80)51-38-48(68)21-23-49(51)62(83)77(8)41-53(58)75-81/h12-23,37-38,40,42,54H,9-11,24-36,41H2,1-8H3,(H2,70,71)(H,73,74,84)/t42?,54-,65-/m1/s1
• InChIKey: BXZGOSCCORUFRE-PSTJDFNFSA-N
• XLogP: 10.24
• TPSA: 212.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.33
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide?

The IUPAC name of 4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide (CID 166507186) is 4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide is CCOc1cc(C(C)(C)C)ccc1/C(=N\[C@@](C)(c1ccc(Cl)cc1)C(C)c1ccc(Cl)cc1)NC(=O)N1CCN(CCOCCOCCC(=O)N(C)CCn2nc3c(c2C#N)-c2cnc(N)c(n2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CC1.

What is the InChIKey of 4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide?

The InChIKey is BXZGOSCCORUFRE-PSTJDFNFSA-N. The full InChI is InChI=1S/C65H78Cl2FN13O6/c1-9-87-56-37-45(64(3,4)5)16-22-50(56)60(74-65(6,44-14-19-47(67)20-15-44)42(2)43-12-17-46(66)18-13-43)73-63(84)79-29-27-78(28-30-79)32-34-86-36-35-85-33-24-57(82)76(7)26-31-81-55(39-69)58-52-40-71-59(70)61(72-52)80-25-10-11-54(80)51-38-48(68)21-23-49(51)62(83)77(8)41-53(58)75-81/h12-23,37-38,40,42,54H,9-11,24-36,41H2,1-8H3,(H2,70,71)(H,73,74,84)/t42?,54-,65-/m1/s1.

What are the key properties of 4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide?

4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide has a molecular weight of 1227.33 g/mol, XLogP of 10.24, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]-N-[N-[(2R)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide is sourced from PubChem (CID 166507186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).