2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid

C53H56F4N10O15 — CID 170214441

About 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid

2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid (PubChem CID 170214441) has the molecular formula C53H56F4N10O15 and a molecular weight of 1149.08 g/mol. Its IUPAC name is 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid
• PubChem CID: 170214441
• Molecular Formula: C53H56F4N10O15
• Molecular Weight: 1149.08 g/mol
• Exact Mass: 1148.39
• IUPAC Name: 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](CNCC(=O)O)N1C(=O)CC(C)C1=O)C(F)(F)F)CC3
• InChI: InChI=1S/C53H56F4N10O15/c1-4-52(80)30-14-35-44-28(21-66(35)50(78)29(30)22-81-51(52)79)43-32(11-10-27-25(3)31(54)15-33(64-44)42(27)43)65-48(76)45(53(55,56)57)82-23-62-38(69)18-60-46(74)34(13-26-8-6-5-7-9-26)63-39(70)19-59-37(68)17-61-47(75)36(16-58-20-41(72)73)67-40(71)12-24(2)49(67)77/h5-9,14-15,24,32,34,36,45,58,80H,4,10-13,16-23H2,1-3H3,(H,59,68)(H,60,74)(H,61,75)(H,62,69)(H,63,70)(H,65,76)(H,72,73)/t24?,32-,34-,36+,45-,52-/m0/s1
• InChIKey: JOESGSCFPKGNLF-BSTQWLSOSA-N
• XLogP: -0.83
• TPSA: 351.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.08
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid (CID 170214441) is 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](CNCC(=O)O)N1C(=O)CC(C)C1=O)C(F)(F)F)CC3.

What is the InChIKey of 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid?

The InChIKey is JOESGSCFPKGNLF-BSTQWLSOSA-N. The full InChI is InChI=1S/C53H56F4N10O15/c1-4-52(80)30-14-35-44-28(21-66(35)50(78)29(30)22-81-51(52)79)43-32(11-10-27-25(3)31(54)15-33(64-44)42(27)43)65-48(76)45(53(55,56)57)82-23-62-38(69)18-60-46(74)34(13-26-8-6-5-7-9-26)63-39(70)19-59-37(68)17-61-47(75)36(16-58-20-41(72)73)67-40(71)12-24(2)49(67)77/h5-9,14-15,24,32,34,36,45,58,80H,4,10-13,16-23H2,1-3H3,(H,59,68)(H,60,74)(H,61,75)(H,62,69)(H,63,70)(H,65,76)(H,72,73)/t24?,32-,34-,36+,45-,52-/m0/s1.

What are the key properties of 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid?

2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid has a molecular weight of 1149.08 g/mol, XLogP of -0.83, 22 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-[[(10S,23S)-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]-1,1,1-trifluoro-3-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-oxopropyl]amino]acetic acid is sourced from PubChem (CID 170214441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).