N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide

C67H82Cl2FN11O4 — CID 146476736

About N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide

N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide (PubChem CID 146476736) has the molecular formula C67H82Cl2FN11O4 and a molecular weight of 1195.37 g/mol. Its IUPAC name is N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide.

Molecular Properties

• Compound Name: N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide
• PubChem CID: 146476736
• Molecular Formula: C67H82Cl2FN11O4
• Molecular Weight: 1195.37 g/mol
• Exact Mass: 1193.59
• IUPAC Name: N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCCCC(=O)NCCn2nc3c(c2C)-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CC1
• InChI: InChI=1S/C67H82Cl2FN11O4/c1-9-85-58-40-48(65(3,4)5)23-29-53(58)62-74-66(6,46-19-24-49(68)25-20-46)67(7,47-21-26-50(69)27-22-47)81(62)64(84)78-37-35-77(36-38-78)32-15-13-11-10-12-14-18-59(82)72-31-34-80-44(2)60-45-39-57(61(71)73-42-45)79-33-16-17-56(79)54-41-51(70)28-30-52(54)63(83)76(8)43-55(60)75-80/h19-30,39-42,56H,9-18,31-38,43H2,1-8H3,(H2,71,73)(H,72,82)/t56-,66+,67-/m1/s1
• InChIKey: NFZNDDCVFGPTAK-VIBLAMMLSA-N
• XLogP: 13.08
• TPSA: 157.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.37
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide?

The IUPAC name of N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide (CID 146476736) is N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide.

What is the SMILES notation for N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide?

The canonical SMILES for N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCCCC(=O)NCCn2nc3c(c2C)-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CC1.

What is the InChIKey of N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide?

The InChIKey is NFZNDDCVFGPTAK-VIBLAMMLSA-N. The full InChI is InChI=1S/C67H82Cl2FN11O4/c1-9-85-58-40-48(65(3,4)5)23-29-53(58)62-74-66(6,46-19-24-49(68)25-20-46)67(7,47-21-26-50(69)27-22-47)81(62)64(84)78-37-35-77(36-38-78)32-15-13-11-10-12-14-18-59(82)72-31-34-80-44(2)60-45-39-57(61(71)73-42-45)79-33-16-17-56(79)54-41-51(70)28-30-52(54)63(83)76(8)43-55(60)75-80/h19-30,39-42,56H,9-18,31-38,43H2,1-8H3,(H2,71,73)(H,72,82)/t56-,66+,67-/m1/s1.

What are the key properties of N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide?

N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide has a molecular weight of 1195.37 g/mol, XLogP of 13.08, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6R)-24-amino-9-fluoro-14,19-dimethyl-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]-9-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]nonanamide is sourced from PubChem (CID 146476736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).