(2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid

C91H111F3N20O17 — CID 58091050

About (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid

(2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid (PubChem CID 58091050) has the molecular formula C91H111F3N20O17 and a molecular weight of 1814.01 g/mol. Its IUPAC name is (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid
• PubChem CID: 58091050
• Molecular Formula: C91H111F3N20O17
• Molecular Weight: 1814.01 g/mol
• Exact Mass: 1812.84
• IUPAC Name: (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid
• SMILES: CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Cc5nc(N(CC)CC)ncc5CC(F)(F)F)C(=O)O)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5nc(N(CC)CC)ncc5CC)C(=O)OO)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)OO
• InChI: InChI=1S/C91H111F3N20O17/c1-9-63-55-98-86(107(13-5)14-6)104-77(63)101-72(83(117)130-122)51-61-25-31-68(32-26-61)113-80-75(21-18-36-96-80)110(89(113)120)39-42-125-45-47-128-59-70(129-49-48-126-43-40-111-76-22-19-37-97-81(76)114(90(111)121)69-33-27-62(28-34-69)52-73(84(118)131-123)102-78-64(10-2)56-99-87(105-78)108(15-7)16-8)58-127-46-44-124-41-38-109-74-20-17-35-95-79(74)112(88(109)119)67-29-23-60(24-30-67)50-65(82(115)116)53-71-66(54-91(92,93)94)57-100-85(103-71)106(11-3)12-4/h17-37,55-57,65,70,72-73,122-123H,9-16,38-54,58-59H2,1-8H3,(H,115,116)(H,98,101,104)(H,99,102,105)/t65-,70?,72+,73+/m1/s1
• InChIKey: JQULOYNWXCHYHT-WGZDPWKRSA-N
• XLogP: 9.76
• TPSA: 416.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 53
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.01
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid?

The IUPAC name of (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid (CID 58091050) is (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid.

What is the SMILES notation for (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid?

The canonical SMILES for (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid is CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Cc5nc(N(CC)CC)ncc5CC(F)(F)F)C(=O)O)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5nc(N(CC)CC)ncc5CC)C(=O)OO)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)OO.

What is the InChIKey of (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid?

The InChIKey is JQULOYNWXCHYHT-WGZDPWKRSA-N. The full InChI is InChI=1S/C91H111F3N20O17/c1-9-63-55-98-86(107(13-5)14-6)104-77(63)101-72(83(117)130-122)51-61-25-31-68(32-26-61)113-80-75(21-18-36-96-80)110(89(113)120)39-42-125-45-47-128-59-70(129-49-48-126-43-40-111-76-22-19-37-97-81(76)114(90(111)121)69-33-27-62(28-34-69)52-73(84(118)131-123)102-78-64(10-2)56-99-87(105-78)108(15-7)16-8)58-127-46-44-124-41-38-109-74-20-17-35-95-79(74)112(88(109)119)67-29-23-60(24-30-67)50-65(82(115)116)53-71-66(54-91(92,93)94)57-100-85(103-71)106(11-3)12-4/h17-37,55-57,65,70,72-73,122-123H,9-16,38-54,58-59H2,1-8H3,(H,115,116)(H,98,101,104)(H,99,102,105)/t65-,70?,72+,73+/m1/s1.

What are the key properties of (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid?

(2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid has a molecular weight of 1814.01 g/mol, XLogP of 9.76, 53 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]-3-hydroperoxy-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 58091050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).