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

C62H70Cl2FN11O9 — CID 146476787

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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide (PubChem CID 146476787) has the molecular formula C62H70Cl2FN11O9 and a molecular weight of 1203.21 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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide
• PubChem CID: 146476787
• Molecular Formula: C62H70Cl2FN11O9
• Molecular Weight: 1203.21 g/mol
• Exact Mass: 1201.47
• 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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide
• SMILES: COc1ccc(C2=N[C@@H](c3ccc(Cl)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/C62H70Cl2FN11O9/c1-38(2)85-52-34-45(81-5)18-20-47(52)59-68-56(39-9-13-42(63)14-10-39)57(40-11-15-43(64)16-12-40)76(59)62(80)73-25-24-72(54(78)37-73)27-29-84-31-30-83-28-21-53(77)70(3)23-26-75-61(82-6)55-41-32-51(58(66)67-35-41)74-22-7-8-50(74)48-33-44(65)17-19-46(48)60(79)71(4)36-49(55)69-75/h9-20,32-35,38,50,56-57H,7-8,21-31,36-37H2,1-6H3,(H2,66,67)/t50-,56+,57-/m1/s1
• InChIKey: YYSPHPMZXVGPES-OVICEJPQSA-N
• XLogP: 9.10
• 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	1203.21
LogP ≤ 5	9.10
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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide (CID 146476787) 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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide is COc1ccc(C2=N[C@@H](c3ccc(Cl)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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

The InChIKey is YYSPHPMZXVGPES-OVICEJPQSA-N. The full InChI is InChI=1S/C62H70Cl2FN11O9/c1-38(2)85-52-34-45(81-5)18-20-47(52)59-68-56(39-9-13-42(63)14-10-39)57(40-11-15-43(64)16-12-40)76(59)62(80)73-25-24-72(54(78)37-73)27-29-84-31-30-83-28-21-53(77)70(3)23-26-75-61(82-6)55-41-32-51(58(66)67-35-41)74-22-7-8-50(74)48-33-44(65)17-19-46(48)60(79)71(4)36-49(55)69-75/h9-20,32-35,38,50,56-57H,7-8,21-31,36-37H2,1-6H3,(H2,66,67)/t50-,56+,57-/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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide has a molecular weight of 1203.21 g/mol, XLogP of 9.10, 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)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide is sourced from PubChem (CID 146476787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).