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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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

C62H69Cl2FN12O11 — CID 146476732

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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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-[(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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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 146476732) has the molecular formula C62H69Cl2FN12O11 and a molecular weight of 1248.21 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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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-[(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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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: 146476732
• Molecular Formula: C62H69Cl2FN12O11
• Molecular Weight: 1248.21 g/mol
• Exact Mass: 1246.46
• 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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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)NCCn3nc4c(c3C#N)-c3cnc(N)c(n3)O[C@H](C)c3cc(F)ccc3C(=O)N(C)C4)C(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C62H69Cl2FN12O11/c1-38(2)87-52-33-45(82-5)15-17-47(52)59-71-56(40-6-10-42(63)11-7-40)57(41-8-12-43(64)13-9-41)77(59)62(81)75-22-21-74(54(79)37-75)23-25-84-27-29-86-31-30-85-28-26-83-24-18-53(78)68-19-20-76-51(34-66)55-49-35-69-58(67)60(70-49)88-39(3)48-32-44(65)14-16-46(48)61(80)73(4)36-50(55)72-76/h6-17,32-33,35,38-39,56-57H,18-31,36-37H2,1-5H3,(H2,67,69)(H,68,78)/t39-,56-,57+/m1/s1
• InChIKey: VZVSFGNPAMIYIN-QMQLAGCLSA-N
• XLogP: 7.84
• TPSA: 263.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.21
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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-[(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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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 146476732) 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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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-[(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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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-[(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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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)NCCn3nc4c(c3C#N)-c3cnc(N)c(n3)O[C@H](C)c3cc(F)ccc3C(=O)N(C)C4)C(=O)C2)c(OC(C)C)c1.

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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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 VZVSFGNPAMIYIN-QMQLAGCLSA-N. The full InChI is InChI=1S/C62H69Cl2FN12O11/c1-38(2)87-52-33-45(82-5)15-17-47(52)59-71-56(40-6-10-42(63)11-7-40)57(41-8-12-43(64)13-9-41)77(59)62(81)75-22-21-74(54(79)37-75)23-25-84-27-29-86-31-30-85-28-26-83-24-18-53(78)68-19-20-76-51(34-66)55-49-35-69-58(67)60(70-49)88-39(3)48-32-44(65)14-16-46(48)61(80)73(4)36-50(55)72-76/h6-17,32-33,35,38-39,56-57H,18-31,36-37H2,1-5H3,(H2,67,69)(H,68,78)/t39-,56-,57+/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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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-[(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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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 1248.21 g/mol, XLogP of 7.84, 24 rotatable bonds, 2 hydrogen bond donors, and 18 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),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethyl]-3-[2-[2-[2-[2-[4-[(4R,5S)-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 146476732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).