(2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane

C92H115F3N20O15 — CID 158842175

About (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane

(2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane (PubChem CID 158842175) has the molecular formula C92H115F3N20O15 and a molecular weight of 1798.05 g/mol. Its IUPAC name is (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane.

Molecular Properties

• Compound Name: (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane
• PubChem CID: 158842175
• Molecular Formula: C92H115F3N20O15
• Molecular Weight: 1798.05 g/mol
• Exact Mass: 1796.88
• IUPAC Name: (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane
• SMILES: C.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)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O
• InChI: InChI=1S/C91H111F3N20O15.CH4/c1-9-63-55-98-86(107(13-5)14-6)104-77(63)101-72(83(117)118)51-61-25-31-68(32-26-61)113-80-75(21-18-36-96-80)110(89(113)122)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)123)69-33-27-62(28-34-69)52-73(84(119)120)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)121)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;/h17-37,55-57,65,70,72-73H,9-16,38-54,58-59H2,1-8H3,(H,115,116)(H,117,118)(H,119,120)(H,98,101,104)(H,99,102,105);1H4/t65-,70?,72+,73+;/m1./s1
• InChIKey: IYJMTNCKTLOJFF-GLSBMQNDSA-N
• XLogP: 10.53
• TPSA: 397.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 53
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.05
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane?

The IUPAC name of (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane (CID 158842175) is (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane.

What is the SMILES notation for (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane?

The canonical SMILES for (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane is C.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)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane?

The InChIKey is IYJMTNCKTLOJFF-GLSBMQNDSA-N. The full InChI is InChI=1S/C91H111F3N20O15.CH4/c1-9-63-55-98-86(107(13-5)14-6)104-77(63)101-72(83(117)118)51-61-25-31-68(32-26-61)113-80-75(21-18-36-96-80)110(89(113)122)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)123)69-33-27-62(28-34-69)52-73(84(119)120)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)121)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;/h17-37,55-57,65,70,72-73H,9-16,38-54,58-59H2,1-8H3,(H,115,116)(H,117,118)(H,119,120)(H,98,101,104)(H,99,102,105);1H4/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-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane?

(2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane has a molecular weight of 1798.05 g/mol, XLogP of 10.53, 53 rotatable bonds, 5 hydrogen bond donors, and 32 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-carboxy-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]ethyl]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;methane is sourced from PubChem (CID 158842175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).