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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]propanamide

C55H63ClFN11O9 — CID 146476877

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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]propanamide (PubChem CID 146476877) has the molecular formula C55H63ClFN11O9 and a molecular weight of 1076.63 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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]propanamide
• PubChem CID: 146476877
• Molecular Formula: C55H63ClFN11O9
• Molecular Weight: 1076.63 g/mol
• Exact Mass: 1075.45
• 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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]propanamide
• SMILES: CC[C@H]1N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)N2CCN(CCOCCOCCC(=O)NCCn3nc(C#N)c4c3CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3cc-4cnc3N)C(=O)C2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C55H63ClFN11O9/c1-7-43-51(35-8-10-37(56)11-9-35)68(53(62-43)41-15-13-39(73-6)28-46(41)76-33(2)3)55(72)66-20-19-65(49(70)32-66)21-23-75-25-24-74-22-16-48(69)60-17-18-67-45-31-64(5)54(71)40-14-12-38(57)27-42(40)34(4)77-47-26-36(30-61-52(47)59)50(45)44(29-58)63-67/h8-15,26-28,30,33-34,43,51H,7,16-25,31-32H2,1-6H3,(H2,59,61)(H,60,69)/t34-,43-,51+/m1/s1
• InChIKey: RXAYVYXZXPNXEF-XSESUMTRSA-N
• XLogP: 6.80
• TPSA: 232.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.63
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]propanamide (CID 146476877) 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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]propanamide is CC[C@H]1N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)N2CCN(CCOCCOCCC(=O)NCCn3nc(C#N)c4c3CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3cc-4cnc3N)C(=O)C2)[C@H]1c1ccc(Cl)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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]propanamide?

The InChIKey is RXAYVYXZXPNXEF-XSESUMTRSA-N. The full InChI is InChI=1S/C55H63ClFN11O9/c1-7-43-51(35-8-10-37(56)11-9-35)68(53(62-43)41-15-13-39(73-6)28-46(41)76-33(2)3)55(72)66-20-19-65(49(70)32-66)21-23-75-25-24-74-22-16-48(69)60-17-18-67-45-31-64(5)54(71)40-14-12-38(57)27-42(40)34(4)77-47-26-36(30-61-52(47)59)50(45)44(29-58)63-67/h8-15,26-28,30,33-34,43,51H,7,16-25,31-32H2,1-6H3,(H2,59,61)(H,60,69)/t34-,43-,51+/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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]propanamide has a molecular weight of 1076.63 g/mol, XLogP of 6.80, 18 rotatable bonds, 2 hydrogen bond donors, and 15 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(6),3,10(15),11,13,18,20-octaen-5-yl]ethyl]-3-[2-[2-[4-[(4R,5S)-5-(4-chlorophenyl)-4-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 146476877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).