N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C66H82ClFN12O9 — CID 146476719

About N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 146476719) has the molecular formula C66H82ClFN12O9 and a molecular weight of 1241.91 g/mol. Its IUPAC name is N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 146476719
• Molecular Formula: C66H82ClFN12O9
• Molecular Weight: 1241.91 g/mol
• Exact Mass: 1240.60
• IUPAC Name: N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@](C)(c2ccccc2)[C@](C)(c2ccc(Cl)cc2)N1C(O)N1CCN(CCOCCOCCOCCOCCC(=O)NCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@@H](C)Oc2nc-3cnc2N)CC1
• InChI: InChI=1S/C66H82ClFN12O9/c1-9-88-56-39-47(64(3,4)5)17-21-51(56)60-74-65(6,45-13-11-10-12-14-45)66(7,46-15-18-48(67)19-16-46)80(60)63(83)78-28-26-77(27-29-78)30-32-85-34-36-87-38-37-86-35-33-84-31-23-57(81)71-24-25-79-55-43-76(8)62(82)50-22-20-49(68)40-52(50)44(2)89-61-59(70)72-42-54(73-61)58(55)53(41-69)75-79/h10-22,39-40,42,44,63,83H,9,23-38,43H2,1-8H3,(H2,70,72)(H,71,81)/t44-,63?,65-,66+/m1/s1
• InChIKey: HBIAIWZFAQQQIA-PLSVQEPVSA-N
• XLogP: 8.07
• TPSA: 240.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.91
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 146476719) is N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]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-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CCOc1cc(C(C)(C)C)ccc1C1=N[C@](C)(c2ccccc2)[C@](C)(c2ccc(Cl)cc2)N1C(O)N1CCN(CCOCCOCCOCCOCCC(=O)NCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@@H](C)Oc2nc-3cnc2N)CC1.

What is the InChIKey of N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is HBIAIWZFAQQQIA-PLSVQEPVSA-N. The full InChI is InChI=1S/C66H82ClFN12O9/c1-9-88-56-39-47(64(3,4)5)17-21-51(56)60-74-65(6,45-13-11-10-12-14-45)66(7,46-15-18-48(67)19-16-46)80(60)63(83)78-28-26-77(27-29-78)30-32-85-34-36-87-38-37-86-35-33-84-31-23-57(81)71-24-25-79-55-43-76(8)62(82)50-22-20-49(68)40-52(50)44(2)89-61-59(70)72-42-54(73-61)58(55)53(41-69)75-79/h10-22,39-40,42,44,63,83H,9,23-38,43H2,1-8H3,(H2,70,72)(H,71,81)/t44-,63?,65-,66+/m1/s1.

What are the key properties of N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

N-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1241.91 g/mol, XLogP of 8.07, 25 rotatable bonds, 3 hydrogen bond donors, and 19 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-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaen-5-yl]ethyl]-3-[2-[2-[2-[2-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dimethyl-4-phenylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 146476719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).