2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid

C55H56F4N10O17 — CID 170215318

About 2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid

2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid (PubChem CID 170215318) has the molecular formula C55H56F4N10O17 and a molecular weight of 1205.10 g/mol. Its IUPAC name is 2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid
• PubChem CID: 170215318
• Molecular Formula: C55H56F4N10O17
• Molecular Weight: 1205.10 g/mol
• Exact Mass: 1204.38
• IUPAC Name: 2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic 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(CNC(CCC(=O)O)C(=O)O)N1C(=O)C=CC1=O)C(F)(F)F)CC3
• InChI: InChI=1S/C55H56F4N10O17/c1-3-54(84)30-16-36-46-28(22-68(36)51(80)29(30)23-85-53(54)83)45-32(10-9-27-25(2)31(56)17-34(66-46)44(27)45)67-50(79)47(55(57,58)59)86-24-64-39(71)20-62-48(77)35(15-26-7-5-4-6-8-26)65-40(72)21-61-38(70)19-63-49(78)37(69-41(73)12-13-42(69)74)18-60-33(52(81)82)11-14-43(75)76/h4-8,12-13,16-17,32-33,35,37,47,60,84H,3,9-11,14-15,18-24H2,1-2H3,(H,61,70)(H,62,77)(H,63,78)(H,64,71)(H,65,72)(H,67,79)(H,75,76)(H,81,82)/t32-,33?,35-,37?,47-,54-/m0/s1
• InChIKey: CNNJHYANJZKVMD-ZJHSNZJRSA-N
• XLogP: -1.07
• TPSA: 389.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.10
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid (CID 170215318) is 2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic 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(CNC(CCC(=O)O)C(=O)O)N1C(=O)C=CC1=O)C(F)(F)F)CC3.

What is the InChIKey of 2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid?

The InChIKey is CNNJHYANJZKVMD-ZJHSNZJRSA-N. The full InChI is InChI=1S/C55H56F4N10O17/c1-3-54(84)30-16-36-46-28(22-68(36)51(80)29(30)23-85-53(54)83)45-32(10-9-27-25(2)31(56)17-34(66-46)44(27)45)67-50(79)47(55(57,58)59)86-24-64-39(71)20-62-48(77)35(15-26-7-5-4-6-8-26)65-40(72)21-61-38(70)19-63-49(78)37(69-41(73)12-13-42(69)74)18-60-33(52(81)82)11-14-43(75)76/h4-8,12-13,16-17,32-33,35,37,47,60,84H,3,9-11,14-15,18-24H2,1-2H3,(H,61,70)(H,62,77)(H,63,78)(H,64,71)(H,65,72)(H,67,79)(H,75,76)(H,81,82)/t32-,33?,35-,37?,47-,54-/m0/s1.

What are the key properties of 2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid?

2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid has a molecular weight of 1205.10 g/mol, XLogP of -1.07, 25 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,5-dioxopyrrol-1-yl)-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]-3-oxopropyl]amino]pentanedioic acid is sourced from PubChem (CID 170215318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).