N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide

C62H70Cl2FN11O6 — CID 146476747

About N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide

N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide (PubChem CID 146476747) has the molecular formula C62H70Cl2FN11O6 and a molecular weight of 1155.22 g/mol. Its IUPAC name is N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide.

Molecular Properties

• Compound Name: N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide
• PubChem CID: 146476747
• Molecular Formula: C62H70Cl2FN11O6
• Molecular Weight: 1155.22 g/mol
• Exact Mass: 1153.49
• IUPAC Name: N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide
• SMILES: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCCCCCCC(=O)NCCn3cc4c(n3)CN(C)C(=O)c3ccc(F)cc3[C@H]3CCCN3c3cc-4cnc3N)C(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C62H70Cl2FN11O6/c1-39(2)82-54-34-46(81-4)23-25-48(54)60-69-57(40-14-18-43(63)19-15-40)58(41-16-20-44(64)21-17-41)76(60)62(80)73-31-30-72(56(78)38-73)27-10-8-6-5-7-9-13-55(77)67-26-29-74-36-50-42-32-53(59(66)68-35-42)75-28-11-12-52(75)49-33-45(65)22-24-47(49)61(79)71(3)37-51(50)70-74/h14-25,32-36,39,52,57-58H,5-13,26-31,37-38H2,1-4H3,(H2,66,68)(H,67,77)/t52-,57+,58-/m1/s1
• InChIKey: ZQPWDBNLRPSCAY-QTJORGCUSA-N
• XLogP: 11.05
• TPSA: 184.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.22
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide?

The IUPAC name of N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide (CID 146476747) is N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide.

What is the SMILES notation for N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide?

The canonical SMILES for N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide is COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCCCCCCC(=O)NCCn3cc4c(n3)CN(C)C(=O)c3ccc(F)cc3[C@H]3CCCN3c3cc-4cnc3N)C(=O)C2)c(OC(C)C)c1.

What is the InChIKey of N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide?

The InChIKey is ZQPWDBNLRPSCAY-QTJORGCUSA-N. The full InChI is InChI=1S/C62H70Cl2FN11O6/c1-39(2)82-54-34-46(81-4)23-25-48(54)60-69-57(40-14-18-43(63)19-15-40)58(41-16-20-44(64)21-17-41)76(60)62(80)73-31-30-72(56(78)38-73)27-10-8-6-5-7-9-13-55(77)67-26-29-74-36-50-42-32-53(59(66)68-35-42)75-28-11-12-52(75)49-33-45(65)22-24-47(49)61(79)71(3)37-51(50)70-74/h14-25,32-36,39,52,57-58H,5-13,26-31,37-38H2,1-4H3,(H2,66,68)(H,67,77)/t52-,57+,58-/m1/s1.

What are the key properties of N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide?

N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide has a molecular weight of 1155.22 g/mol, XLogP of 11.05, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6R)-24-amino-9-fluoro-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]-9-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]nonanamide is sourced from PubChem (CID 146476747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).