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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide

C63H75Cl2FN12O7 — CID 167263942

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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide

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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide (PubChem CID 167263942) has the molecular formula C63H75Cl2FN12O7 and a molecular weight of 1202.27 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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide.

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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide
• PubChem CID: 167263942
• Molecular Formula: C63H75Cl2FN12O7
• Molecular Weight: 1202.27 g/mol
• Exact Mass: 1200.52
• 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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(O)N1CCN(CCOCCOCCC(=O)N(C)CCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@@H](C)Oc2nc-3cnc2N)CC1
• InChI: InChI=1S/C63H75Cl2FN12O7/c1-10-84-53-35-43(61(3,4)5)15-21-48(53)57-71-62(6,41-11-16-44(64)17-12-41)63(7,42-13-18-45(65)19-14-42)78(57)60(81)76-27-25-75(26-28-76)30-32-83-34-33-82-31-23-54(79)73(8)24-29-77-52-39-74(9)59(80)47-22-20-46(66)36-49(47)40(2)85-58-56(68)69-38-51(70-58)55(52)50(37-67)72-77/h11-22,35-36,38,40,60,81H,10,23-34,39H2,1-9H3,(H2,68,69)/t40-,60?,62-,63+/m1/s1
• InChIKey: GYZBVAHPDWMNMI-OSJKTWDASA-N
• XLogP: 9.03
• TPSA: 213.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.27
LogP ≤ 5	9.03
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-[(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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide (CID 167263942) 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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide.

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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide is CCOc1cc(C(C)(C)C)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(O)N1CCN(CCOCCOCCC(=O)N(C)CCn2nc(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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

The InChIKey is GYZBVAHPDWMNMI-OSJKTWDASA-N. The full InChI is InChI=1S/C63H75Cl2FN12O7/c1-10-84-53-35-43(61(3,4)5)15-21-48(53)57-71-62(6,41-11-16-44(64)17-12-41)63(7,42-13-18-45(65)19-14-42)78(57)60(81)76-27-25-75(26-28-76)30-32-83-34-33-82-31-23-54(79)73(8)24-29-77-52-39-74(9)59(80)47-22-20-46(66)36-49(47)40(2)85-58-56(68)69-38-51(70-58)55(52)50(37-67)72-77/h11-22,35-36,38,40,60,81H,10,23-34,39H2,1-9H3,(H2,68,69)/t40-,60?,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-4,5,8,20,22-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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide?

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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide has a molecular weight of 1202.27 g/mol, XLogP of 9.03, 19 rotatable bonds, 2 hydrogen bond donors, and 17 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-[4-[[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-hydroxymethyl]piperazin-1-yl]ethoxy]ethoxy]-N-methylpropanamide is sourced from PubChem (CID 167263942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).