N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide

C61H68Cl2FN11O8 — CID 146476746

About N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide

N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide (PubChem CID 146476746) has the molecular formula C61H68Cl2FN11O8 and a molecular weight of 1173.19 g/mol. Its IUPAC name is N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide
• PubChem CID: 146476746
• Molecular Formula: C61H68Cl2FN11O8
• Molecular Weight: 1173.19 g/mol
• Exact Mass: 1171.46
• IUPAC Name: N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide
• SMILES: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCC(=O)N(C)CCn3cc4c(n3)CN(C)C(=O)c3ccc(F)cc3[C@H]3CCCN3c3cc-4cnc3N)C(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C61H68Cl2FN11O8/c1-38(2)83-53-33-45(80-5)17-19-47(53)59-67-56(39-8-12-42(62)13-9-39)57(40-10-14-43(63)15-11-40)75(59)61(79)72-24-23-71(55(77)37-72)26-28-82-30-29-81-27-20-54(76)69(3)22-25-73-35-49-41-31-52(58(65)66-34-41)74-21-6-7-51(74)48-32-44(64)16-18-46(48)60(78)70(4)36-50(49)68-73/h8-19,31-35,38,51,56-57H,6-7,20-30,36-37H2,1-5H3,(H2,65,66)/t51-,56+,57-/m1/s1
• InChIKey: FQGZFJFEAIAYKZ-GYJGQARKSA-N
• XLogP: 9.09
• TPSA: 193.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.19
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
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 N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

The IUPAC name of N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide (CID 146476746) is N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide.

What is the SMILES notation for N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

The canonical SMILES for N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide is COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCC(=O)N(C)CCn3cc4c(n3)CN(C)C(=O)c3ccc(F)cc3[C@H]3CCCN3c3cc-4cnc3N)C(=O)C2)c(OC(C)C)c1.

What is the InChIKey of N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

The InChIKey is FQGZFJFEAIAYKZ-GYJGQARKSA-N. The full InChI is InChI=1S/C61H68Cl2FN11O8/c1-38(2)83-53-33-45(80-5)17-19-47(53)59-67-56(39-8-12-42(62)13-9-39)57(40-10-14-43(63)15-11-40)75(59)61(79)72-24-23-71(55(77)37-72)26-28-82-30-29-81-27-20-54(76)69(3)22-25-73-35-49-41-31-52(58(65)66-34-41)74-21-6-7-51(74)48-32-44(64)16-18-46(48)60(78)70(4)36-50(49)68-73/h8-19,31-35,38,51,56-57H,6-7,20-30,36-37H2,1-5H3,(H2,65,66)/t51-,56+,57-/m1/s1.

What are the key properties of N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide has a molecular weight of 1173.19 g/mol, XLogP of 9.09, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6R)-24-amino-9-fluoro-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-3-[2-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide is sourced from PubChem (CID 146476746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).