(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate

C53H61F5N6O14 — CID 170075869

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 170075869) has the molecular formula C53H61F5N6O14 and a molecular weight of 1101.09 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 170075869
• Molecular Formula: C53H61F5N6O14
• Molecular Weight: 1101.09 g/mol
• Exact Mass: 1100.42
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)C(C)C)CC3
• InChI: InChI=1S/C53H61F5N6O14/c1-6-53(72)32-21-38-47-30(24-64(38)51(70)31(32)25-77-52(53)71)43-36(8-7-29-27(4)33(54)23-37(62-47)42(29)43)61-39(65)9-12-59-49(68)28(5)60-50(69)46(26(2)3)63-40(66)10-13-73-15-17-75-19-20-76-18-16-74-14-11-41(67)78-48-44(57)34(55)22-35(56)45(48)58/h21-23,26,28,36,46,72H,6-20,24-25H2,1-5H3,(H,59,68)(H,60,69)(H,61,65)(H,63,66)/t28-,36?,46-,53?/m0/s1
• InChIKey: WZJVQFQMTKCWTQ-BIJAYPCNSA-N
• XLogP: 3.79
• TPSA: 261.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.09
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 170075869) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)C(C)C)CC3.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is WZJVQFQMTKCWTQ-BIJAYPCNSA-N. The full InChI is InChI=1S/C53H61F5N6O14/c1-6-53(72)32-21-38-47-30(24-64(38)51(70)31(32)25-77-52(53)71)43-36(8-7-29-27(4)33(54)23-37(62-47)42(29)43)61-39(65)9-12-59-49(68)28(5)60-50(69)46(26(2)3)63-40(66)10-13-73-15-17-75-19-20-76-18-16-74-14-11-41(67)78-48-44(57)34(55)22-35(56)45(48)58/h21-23,26,28,36,46,72H,6-20,24-25H2,1-5H3,(H,59,68)(H,60,69)(H,61,65)(H,63,66)/t28-,36?,46-,53?/m0/s1.

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1101.09 g/mol, XLogP of 3.79, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[3-[(10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 170075869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).