N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide

C63H72Cl2FN11O7 — CID 146476713

About N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide

N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide (PubChem CID 146476713) has the molecular formula C63H72Cl2FN11O7 and a molecular weight of 1185.24 g/mol. Its IUPAC name is N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide
• PubChem CID: 146476713
• Molecular Formula: C63H72Cl2FN11O7
• Molecular Weight: 1185.24 g/mol
• Exact Mass: 1183.50
• IUPAC Name: N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCOCCOCCC(=O)NCCn2nc3c(c2C#N)-c2cnc(N)c(c2)O[C@H](C)c2cc(F)ccc2C(=O)N(C)C3)CC1
• InChI: InChI=1S/C63H72Cl2FN11O7/c1-9-83-53-35-44(61(3,4)5)14-20-49(53)58-71-62(6,42-10-15-45(64)16-11-42)63(7,43-12-17-46(65)18-13-43)77(58)60(80)75-27-25-74(26-28-75)29-31-82-33-32-81-30-22-55(78)69-23-24-76-52(37-67)56-41-34-54(57(68)70-38-41)84-40(2)50-36-47(66)19-21-48(50)59(79)73(8)39-51(56)72-76/h10-21,34-36,38,40H,9,22-33,39H2,1-8H3,(H2,68,70)(H,69,78)/t40-,62-,63+/m1/s1
• InChIKey: XZZDITZVXSOPBJ-AZLJZAKDSA-N
• XLogP: 10.14
• TPSA: 206.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.24
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide (CID 146476713) is N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide is CCOc1cc(C(C)(C)C)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCOCCOCCC(=O)NCCn2nc3c(c2C#N)-c2cnc(N)c(c2)O[C@H](C)c2cc(F)ccc2C(=O)N(C)C3)CC1.

What is the InChIKey of N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide?

The InChIKey is XZZDITZVXSOPBJ-AZLJZAKDSA-N. The full InChI is InChI=1S/C63H72Cl2FN11O7/c1-9-83-53-35-44(61(3,4)5)14-20-49(53)58-71-62(6,42-10-15-45(64)16-11-42)63(7,43-12-17-46(65)18-13-43)77(58)60(80)75-27-25-74(26-28-75)29-31-82-33-32-81-30-22-55(78)69-23-24-76-52(37-67)56-41-34-54(57(68)70-38-41)84-40(2)50-36-47(66)19-21-48(50)59(79)73(8)39-51(56)72-76/h10-21,34-36,38,40H,9,22-33,39H2,1-8H3,(H2,68,70)(H,69,78)/t40-,62-,63+/m1/s1.

What are the key properties of N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide?

N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide has a molecular weight of 1185.24 g/mol, XLogP of 10.14, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 146476713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).