N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C69H88Cl2FN11O9 — CID 146476729

About N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 146476729) has the molecular formula C69H88Cl2FN11O9 and a molecular weight of 1305.43 g/mol. Its IUPAC name is N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 146476729
• Molecular Formula: C69H88Cl2FN11O9
• Molecular Weight: 1305.43 g/mol
• Exact Mass: 1303.61
• IUPAC Name: N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(O)N1CCN(CCOCCOCCOCCOCCC(=O)NCCn2nc3c(c2OC)-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CC1
• InChI: InChI=1S/C69H88Cl2FN11O9/c1-9-92-59-42-49(67(2,3)4)16-22-54(59)63-76-68(5,47-12-17-50(70)18-13-47)69(6,48-14-19-51(71)20-15-48)83(63)66(86)80-30-28-79(29-31-80)32-34-89-36-38-91-40-39-90-37-35-88-33-24-60(84)74-25-27-82-65(87-8)61-46-41-58(62(73)75-44-46)81-26-10-11-57(81)55-43-52(72)21-23-53(55)64(85)78(7)45-56(61)77-82/h12-23,41-44,57,66,86H,9-11,24-40,45H2,1-8H3,(H2,73,75)(H,74,84)/t57-,66?,68+,69-/m1/s1
• InChIKey: HNMRYDKXBYQTHN-PYSQPZIPSA-N
• XLogP: 9.66
• TPSA: 207.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.43
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 146476729) is N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(O)N1CCN(CCOCCOCCOCCOCCC(=O)NCCn2nc3c(c2OC)-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-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is HNMRYDKXBYQTHN-PYSQPZIPSA-N. The full InChI is InChI=1S/C69H88Cl2FN11O9/c1-9-92-59-42-49(67(2,3)4)16-22-54(59)63-76-68(5,47-12-17-50(70)18-13-47)69(6,48-14-19-51(71)20-15-48)83(63)66(86)80-30-28-79(29-31-80)32-34-89-36-38-91-40-39-90-37-35-88-33-24-60(84)74-25-27-82-65(87-8)61-46-41-58(62(73)75-44-46)81-26-10-11-57(81)55-43-52(72)21-23-53(55)64(85)78(7)45-56(61)77-82/h12-23,41-44,57,66,86H,9-11,24-40,45H2,1-8H3,(H2,73,75)(H,74,84)/t57-,66?,68+,69-/m1/s1.

What are the key properties of N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1305.43 g/mol, XLogP of 9.66, 26 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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-[2-[2-[4-[[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 146476729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).