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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide

C63H73ClFN11O9 — CID 167546174

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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide

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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide (PubChem CID 167546174) has the molecular formula C63H73ClFN11O9 and a molecular weight of 1182.80 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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide.

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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide
• PubChem CID: 167546174
• Molecular Formula: C63H73ClFN11O9
• Molecular Weight: 1182.80 g/mol
• Exact Mass: 1181.53
• 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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide
• SMILES: COc1ccc(C2=N[C@@H](c3ccc(C)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCC(=O)N(C)CCn3nc4c(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/C63H73ClFN11O9/c1-39(2)85-53-35-46(81-6)19-21-48(53)60-68-57(41-12-10-40(3)11-13-41)58(42-14-16-44(64)17-15-42)76(60)63(80)73-26-25-72(55(78)38-73)28-30-84-32-31-83-29-22-54(77)70(4)24-27-75-62(82-7)56-43-33-52(59(66)67-36-43)74-23-8-9-51(74)49-34-45(65)18-20-47(49)61(79)71(5)37-50(56)69-75/h10-21,33-36,39,51,57-58H,8-9,22-32,37-38H2,1-7H3,(H2,66,67)/t51-,57+,58-/m1/s1
• InChIKey: VHDLJTBNZXLKBA-RVWJQRFLSA-N
• XLogP: 8.75
• TPSA: 202.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.80
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide (CID 167546174) 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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-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-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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide is COc1ccc(C2=N[C@@H](c3ccc(C)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCC(=O)N(C)CCn3nc4c(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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

The InChIKey is VHDLJTBNZXLKBA-RVWJQRFLSA-N. The full InChI is InChI=1S/C63H73ClFN11O9/c1-39(2)85-53-35-46(81-6)19-21-48(53)60-68-57(41-12-10-40(3)11-13-41)58(42-14-16-44(64)17-15-42)76(60)63(80)73-26-25-72(55(78)38-73)28-30-84-32-31-83-29-22-54(77)70(4)24-27-75-62(82-7)56-43-33-52(59(66)67-36-43)74-23-8-9-51(74)49-34-45(65)18-20-47(49)61(79)71(5)37-50(56)69-75/h10-21,33-36,39,51,57-58H,8-9,22-32,37-38H2,1-7H3,(H2,66,67)/t51-,57+,58-/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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide has a molecular weight of 1182.80 g/mol, XLogP of 8.75, 19 rotatable bonds, 1 hydrogen bond donors, and 15 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-[4-[(4S,5R)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-(4-methylphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide is sourced from PubChem (CID 167546174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).