N-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide

C65H73Cl2FN12O10 — CID 146476824

About N-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide

N-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide (PubChem CID 146476824) has the molecular formula C65H73Cl2FN12O10 and a molecular weight of 1272.28 g/mol. Its IUPAC name is N-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide
• PubChem CID: 146476824
• Molecular Formula: C65H73Cl2FN12O10
• Molecular Weight: 1272.28 g/mol
• Exact Mass: 1270.49
• IUPAC Name: N-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide
• SMILES: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCOCCOCCC(=O)NCCn3nc(C#N)c4c3CN(C)C(=O)c3ccc(F)cc3[C@H]3CCCN3c3cc-4cnc3N)C(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C65H73Cl2FN12O10/c1-41(2)90-56-36-48(85-4)16-18-50(56)63-73-60(42-7-11-45(66)12-8-42)61(43-9-13-46(67)14-10-43)80(63)65(84)77-24-23-76(58(82)40-77)25-27-87-29-31-89-33-32-88-30-28-86-26-19-57(81)71-20-22-79-55-39-75(3)64(83)49-17-15-47(68)35-51(49)53-6-5-21-78(53)54-34-44(38-72-62(54)70)59(55)52(37-69)74-79/h7-18,34-36,38,41,53,60-61H,5-6,19-33,39-40H2,1-4H3,(H2,70,72)(H,71,81)/t53-,60+,61-/m1/s1
• InChIKey: GJJKPJBTCIOVHK-WPJVZEKYSA-N
• XLogP: 8.65
• TPSA: 244.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.28
LogP ≤ 5	8.65
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-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide (CID 146476824) is N-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide is COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCOCCOCCC(=O)NCCn3nc(C#N)c4c3CN(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-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide?

The InChIKey is GJJKPJBTCIOVHK-WPJVZEKYSA-N. The full InChI is InChI=1S/C65H73Cl2FN12O10/c1-41(2)90-56-36-48(85-4)16-18-50(56)63-73-60(42-7-11-45(66)12-8-42)61(43-9-13-46(67)14-10-43)80(63)65(84)77-24-23-76(58(82)40-77)25-27-87-29-31-89-33-32-88-30-28-86-26-19-57(81)71-20-22-79-55-39-75(3)64(83)49-17-15-47(68)35-51(49)53-6-5-21-78(53)54-34-44(38-72-62(54)70)59(55)52(37-69)74-79/h7-18,34-36,38,41,53,60-61H,5-6,19-33,39-40H2,1-4H3,(H2,70,72)(H,71,81)/t53-,60+,61-/m1/s1.

What are the key properties of N-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide?

N-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide has a molecular weight of 1272.28 g/mol, XLogP of 8.65, 24 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-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethyl]-3-[2-[2-[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]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 146476824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).