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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C66H78Cl2FN11O11 — CID 167264841

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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 167264841) has the molecular formula C66H78Cl2FN11O11 and a molecular weight of 1291.32 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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 167264841
• Molecular Formula: C66H78Cl2FN11O11
• Molecular Weight: 1291.32 g/mol
• Exact Mass: 1289.52
• 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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• SMILES: COc1ccc(C2=NC(Cc3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCOCCOCCC(=O)NCCn3nc4c(c3OC)-c3cnc(N)c(c3)N3CCC[C@@H]3c3cc(F)ccc3C(=O)N(C)C4)C(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C66H78Cl2FN11O11/c1-42(2)91-57-38-49(85-4)17-19-51(57)63-73-53(35-43-8-12-46(67)13-9-43)61(44-10-14-47(68)15-11-44)80(63)66(84)77-25-24-76(59(82)41-77)26-28-88-30-32-90-34-33-89-31-29-87-27-20-58(81)71-21-23-79-65(86-5)60-45-36-56(62(70)72-39-45)78-22-6-7-55(78)52-37-48(69)16-18-50(52)64(83)75(3)40-54(60)74-79/h8-19,36-39,42,53,55,61H,6-7,20-35,40-41H2,1-5H3,(H2,70,72)(H,71,81)/t53?,55-,61-/m1/s1
• InChIKey: MXABITWAARQKNU-KOKCZYJPSA-N
• XLogP: 8.66
• TPSA: 230.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.32
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 167264841) 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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is COc1ccc(C2=NC(Cc3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCOCCOCCC(=O)NCCn3nc4c(c3OC)-c3cnc(N)c(c3)N3CCC[C@@H]3c3cc(F)ccc3C(=O)N(C)C4)C(=O)C2)c(OC(C)C)c1.

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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is MXABITWAARQKNU-KOKCZYJPSA-N. The full InChI is InChI=1S/C66H78Cl2FN11O11/c1-42(2)91-57-38-49(85-4)17-19-51(57)63-73-53(35-43-8-12-46(67)13-9-43)61(44-10-14-47(68)15-11-44)80(63)66(84)77-25-24-76(59(82)41-77)26-28-88-30-32-90-34-33-89-31-29-87-27-20-58(81)71-21-23-79-65(86-5)60-45-36-56(62(70)72-39-45)78-22-6-7-55(78)52-37-48(69)16-18-50(52)64(83)75(3)40-54(60)74-79/h8-19,36-39,42,53,55,61H,6-7,20-35,40-41H2,1-5H3,(H2,70,72)(H,71,81)/t53?,55-,61-/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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1291.32 g/mol, XLogP of 8.66, 26 rotatable bonds, 2 hydrogen bond donors, and 17 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-[(5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 167264841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).