6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

C55H61FN12O11 — CID 172620076

About 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (PubChem CID 172620076) has the molecular formula C55H61FN12O11 and a molecular weight of 1085.16 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
• PubChem CID: 172620076
• Molecular Formula: C55H61FN12O11
• Molecular Weight: 1085.16 g/mol
• Exact Mass: 1084.46
• IUPAC Name: 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2Cn1cc(CN2CCCC(NC(=O)CNC(=O)[C@@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)CCCCCN3C(=O)C=CC3=O)C2)nn1
• InChI: InChI=1S/C55H61FN12O11/c1-3-55(78)40-21-44-51-38(30-68(44)53(76)39(40)31-79-54(55)77)37(36-19-32(2)41(56)22-42(36)62-51)29-66-28-35(63-64-66)27-65-17-10-13-34(26-65)60-47(71)25-59-52(75)43(20-33-11-6-4-7-12-33)61-48(72)24-58-46(70)23-57-45(69)14-8-5-9-18-67-49(73)15-16-50(67)74/h4,6-7,11-12,15-16,19,21-22,28,34,43,78H,3,5,8-10,13-14,17-18,20,23-27,29-31H2,1-2H3,(H,57,69)(H,58,70)(H,59,75)(H,60,71)(H,61,72)/t34?,43-,55+/m1/s1
• InChIKey: IPBDOOQWLZVAJU-BJWCYYEBSA-N
• XLogP: 0.81
• TPSA: 298.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.16
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (CID 172620076) is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide.

What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2Cn1cc(CN2CCCC(NC(=O)CNC(=O)[C@@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)CCCCCN3C(=O)C=CC3=O)C2)nn1.

What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The InChIKey is IPBDOOQWLZVAJU-BJWCYYEBSA-N. The full InChI is InChI=1S/C55H61FN12O11/c1-3-55(78)40-21-44-51-38(30-68(44)53(76)39(40)31-79-54(55)77)37(36-19-32(2)41(56)22-42(36)62-51)29-66-28-35(63-64-66)27-65-17-10-13-34(26-65)60-47(71)25-59-52(75)43(20-33-11-6-4-7-12-33)61-48(72)24-58-46(70)23-57-45(69)14-8-5-9-18-67-49(73)15-16-50(67)74/h4,6-7,11-12,15-16,19,21-22,28,34,43,78H,3,5,8-10,13-14,17-18,20,23-27,29-31H2,1-2H3,(H,57,69)(H,58,70)(H,59,75)(H,60,71)(H,61,72)/t34?,43-,55+/m1/s1.

What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide has a molecular weight of 1085.16 g/mol, XLogP of 0.81, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[1-[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 172620076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).