(2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid

C90H103F9N20O15 — CID 58590019

About (2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 58590019) has the molecular formula C90H103F9N20O15 and a molecular weight of 1875.92 g/mol. Its IUPAC name is (2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 58590019
• Molecular Formula: C90H103F9N20O15
• Molecular Weight: 1875.92 g/mol
• Exact Mass: 1874.78
• IUPAC Name: (2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
• SMILES: CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)C(COCCOCC(COCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6CC(F)(F)F)C(=O)O)cc5)c5ncccc54)OCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6CC(F)(F)F)C(=O)O)cc5)c5ncccc54)c4cccnc43)cc2)C(=O)O)n1
• InChI: InChI=1S/C90H103F9N20O15/c1-7-112(8-2)83-103-50-59(47-88(91,92)93)73(109-83)106-68(80(121)122)44-56-19-25-62(26-20-56)117-76-66(16-13-31-100-76)67(79(117)120)55-133-41-40-132-54-65(134-43-42-130-37-35-116-72-18-15-33-102-78(72)119(87(116)128)64-29-23-58(24-30-64)46-70(82(125)126)108-75-61(49-90(97,98)99)52-105-85(111-75)114(11-5)12-6)53-131-39-38-129-36-34-115-71-17-14-32-101-77(71)118(86(115)127)63-27-21-57(22-28-63)45-69(81(123)124)107-74-60(48-89(94,95)96)51-104-84(110-74)113(9-3)10-4/h13-33,50-52,65,67-70H,7-12,34-49,53-55H2,1-6H3,(H,121,122)(H,123,124)(H,125,126)(H,103,106,109)(H,104,107,110)(H,105,108,111)/t65?,67?,68-,69-,70-/m0/s1
• InChIKey: XWBYHCFKNCPBIF-CPRCLREQSA-N
• XLogP: 11.26
• TPSA: 403.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 52
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1875.92
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid (CID 58590019) is (2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid is CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)C(COCCOCC(COCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6CC(F)(F)F)C(=O)O)cc5)c5ncccc54)OCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6CC(F)(F)F)C(=O)O)cc5)c5ncccc54)c4cccnc43)cc2)C(=O)O)n1.

What is the InChIKey of (2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?

The InChIKey is XWBYHCFKNCPBIF-CPRCLREQSA-N. The full InChI is InChI=1S/C90H103F9N20O15/c1-7-112(8-2)83-103-50-59(47-88(91,92)93)73(109-83)106-68(80(121)122)44-56-19-25-62(26-20-56)117-76-66(16-13-31-100-76)67(79(117)120)55-133-41-40-132-54-65(134-43-42-130-37-35-116-72-18-15-33-102-78(72)119(87(116)128)64-29-23-58(24-30-64)46-70(82(125)126)108-75-61(49-90(97,98)99)52-105-85(111-75)114(11-5)12-6)53-131-39-38-129-36-34-115-71-17-14-32-101-77(71)118(86(115)127)63-27-21-57(22-28-63)45-69(81(123)124)107-74-60(48-89(94,95)96)51-104-84(110-74)113(9-3)10-4/h13-33,50-52,65,67-70H,7-12,34-49,53-55H2,1-6H3,(H,121,122)(H,123,124)(H,125,126)(H,103,106,109)(H,104,107,110)(H,105,108,111)/t65?,67?,68-,69-,70-/m0/s1.

What are the key properties of (2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?

(2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 1875.92 g/mol, XLogP of 11.26, 52 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[3-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 58590019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).