3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide

C57H63Cl2FN10O9 — CID 146476976

About 3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide

3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide (PubChem CID 146476976) has the molecular formula C57H63Cl2FN10O9 and a molecular weight of 1122.10 g/mol. Its IUPAC name is 3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide
• PubChem CID: 146476976
• Molecular Formula: C57H63Cl2FN10O9
• Molecular Weight: 1122.10 g/mol
• Exact Mass: 1120.41
• IUPAC Name: 3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide
• SMILES: COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCC(=O)NCCN3C[C@H](C)Oc4ccc(F)cc4[C@@H](C)Nc4ccn5ncc(c5n4)C3=O)C(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C57H63Cl2FN10O9/c1-35(2)78-48-31-43(75-5)15-16-44(48)55-65-52(38-6-10-40(58)11-7-38)53(39-8-12-41(59)13-9-39)70(55)57(74)68-24-23-66(51(72)34-68)25-27-77-29-28-76-26-19-50(71)61-20-22-67-33-36(3)79-47-17-14-42(60)30-45(47)37(4)63-49-18-21-69-54(64-49)46(32-62-69)56(67)73/h6-18,21,30-32,35-37,52-53H,19-20,22-29,33-34H2,1-5H3,(H,61,71)(H,63,64)/t36-,37+,52+,53-/m0/s1
• InChIKey: JFMHXZNYYLUUQF-SGQDXVBSSA-N
• XLogP: 8.42
• TPSA: 194.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.10
LogP ≤ 5	8.42
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 3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide?

The IUPAC name of 3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide (CID 146476976) is 3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide.

What is the SMILES notation for 3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide?

The canonical SMILES for 3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide is COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCC(=O)NCCN3C[C@H](C)Oc4ccc(F)cc4[C@@H](C)Nc4ccn5ncc(c5n4)C3=O)C(=O)C2)c(OC(C)C)c1.

What is the InChIKey of 3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide?

The InChIKey is JFMHXZNYYLUUQF-SGQDXVBSSA-N. The full InChI is InChI=1S/C57H63Cl2FN10O9/c1-35(2)78-48-31-43(75-5)15-16-44(48)55-65-52(38-6-10-40(58)11-7-38)53(39-8-12-41(59)13-9-39)70(55)57(74)68-24-23-66(51(72)34-68)25-27-77-29-28-76-26-19-50(71)61-20-22-67-33-36(3)79-47-17-14-42(60)30-45(47)37(4)63-49-18-21-69-54(64-49)46(32-62-69)56(67)73/h6-18,21,30-32,35-37,52-53H,19-20,22-29,33-34H2,1-5H3,(H,61,71)(H,63,64)/t36-,37+,52+,53-/m0/s1.

What are the key properties of 3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide?

3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide has a molecular weight of 1122.10 g/mol, XLogP of 8.42, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-N-[2-[(3R,11S)-6-fluoro-3,11-dimethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-yl]ethyl]propanamide is sourced from PubChem (CID 146476976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).