[(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane

C55H71F2N7O16 — CID 171621846

About [(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane

[(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane (PubChem CID 171621846) has the molecular formula C55H71F2N7O16 and a molecular weight of 1124.20 g/mol. Its IUPAC name is [(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane.

Molecular Properties

• Compound Name: [(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane
• PubChem CID: 171621846
• Molecular Formula: C55H71F2N7O16
• Molecular Weight: 1124.20 g/mol
• Exact Mass: 1123.49
• IUPAC Name: [(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane
• SMILES: CCC.CC[C@@]1(OC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC=O)NC(=O)CCOCCOCCOCCNC(=O)CN2C(=O)C=CC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CCC3.CF.CO
• InChI: InChI=1S/C50H56FN7O15.C3H8.CH3F.CH4O/c1-3-50(33-22-38-45-31(25-57(38)47(66)32(33)27-72-49(50)68)30-7-4-6-29-28(2)34(51)23-36(55-45)44(29)30)73-43(64)24-53-46(65)37-8-5-14-56(37)48(67)35(11-15-59)54-39(60)12-16-69-18-20-71-21-19-70-17-13-52-40(61)26-58-41(62)9-10-42(58)63;1-3-2;2*1-2/h9-10,15,22-23,35,37H,3-8,11-14,16-21,24-27H2,1-2H3,(H,52,61)(H,53,65)(H,54,60);3H2,1-2H3;1H3;2H,1H3/t35-,37-,50-;;;/m0.../s1
• InChIKey: ABJFNPOQBQLRGA-YKRFAKDBSA-N
• XLogP: 1.84
• TPSA: 297.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.20
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane?

The IUPAC name of [(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane (CID 171621846) is [(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane.

What is the SMILES notation for [(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane?

The canonical SMILES for [(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane is CCC.CC[C@@]1(OC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC=O)NC(=O)CCOCCOCCOCCNC(=O)CN2C(=O)C=CC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CCC3.CF.CO.

What is the InChIKey of [(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane?

The InChIKey is ABJFNPOQBQLRGA-YKRFAKDBSA-N. The full InChI is InChI=1S/C50H56FN7O15.C3H8.CH3F.CH4O/c1-3-50(33-22-38-45-31(25-57(38)47(66)32(33)27-72-49(50)68)30-7-4-6-29-28(2)34(51)23-36(55-45)44(29)30)73-43(64)24-53-46(65)37-8-5-14-56(37)48(67)35(11-15-59)54-39(60)12-16-69-18-20-71-21-19-70-17-13-52-40(61)26-58-41(62)9-10-42(58)63;1-3-2;2*1-2/h9-10,15,22-23,35,37H,3-8,11-14,16-21,24-27H2,1-2H3,(H,52,61)(H,53,65)(H,54,60);3H2,1-2H3;1H3;2H,1H3/t35-,37-,50-;;;/m0.../s1.

What are the key properties of [(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane?

[(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane has a molecular weight of 1124.20 g/mol, XLogP of 1.84, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S)-10-ethyl-18-fluoro-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-10-yl] 2-[[(2S)-1-[(2S)-2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetate;fluoromethane;methanol;propane is sourced from PubChem (CID 171621846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).