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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide

C64H76Cl2FN11O6 — CID 146476741

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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide

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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide (PubChem CID 146476741) has the molecular formula C64H76Cl2FN11O6 and a molecular weight of 1185.29 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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide.

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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide
• PubChem CID: 146476741
• Molecular Formula: C64H76Cl2FN11O6
• Molecular Weight: 1185.29 g/mol
• Exact Mass: 1183.53
• 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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCOCCOCCC(=O)NCCn2cc3c(n2)CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc-3cnc2N)CC1
• InChI: InChI=1S/C64H76Cl2FN11O6/c1-8-84-56-37-45(62(2,3)4)15-21-50(56)59-71-63(5,43-11-16-46(65)17-12-43)64(6,44-13-18-47(66)19-14-44)78(59)61(81)75-29-27-74(28-30-75)31-33-83-35-34-82-32-23-57(79)69-24-26-76-40-52-42-36-55(58(68)70-39-42)77-25-9-10-54(77)51-38-48(67)20-22-49(51)60(80)73(7)41-53(52)72-76/h11-22,36-40,54H,8-10,23-35,41H2,1-7H3,(H2,68,70)(H,69,79)/t54-,63+,64-/m1/s1
• InChIKey: VLRBXRNAQFEOPH-QUYKNQLESA-N
• XLogP: 10.47
• TPSA: 176.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.29
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide?

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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide (CID 146476741) 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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide.

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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide?

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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCOCCOCCC(=O)NCCn2cc3c(n2)CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc-3cnc2N)CC1.

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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide?

The InChIKey is VLRBXRNAQFEOPH-QUYKNQLESA-N. The full InChI is InChI=1S/C64H76Cl2FN11O6/c1-8-84-56-37-45(62(2,3)4)15-21-50(56)59-71-63(5,43-11-16-46(65)17-12-43)64(6,44-13-18-47(66)19-14-44)78(59)61(81)75-29-27-74(28-30-75)31-33-83-35-34-82-32-23-57(79)69-24-26-76-40-52-42-36-55(58(68)70-39-42)77-25-9-10-54(77)51-38-48(67)20-22-49(51)60(80)73(7)41-53(52)72-76/h11-22,36-40,54H,8-10,23-35,41H2,1-7H3,(H2,68,70)(H,69,79)/t54-,63+,64-/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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide?

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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide has a molecular weight of 1185.29 g/mol, XLogP of 10.47, 17 rotatable bonds, 2 hydrogen bond donors, and 13 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)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 146476741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).