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

C93H107F9N18O15 — CID 59460002

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

(2S)-3-[4-[3-[2-[2-[1-[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]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propan-2-yl]oxyethoxy]ethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 59460002) has the molecular formula C93H107F9N18O15 and a molecular weight of 1887.97 g/mol. Its IUPAC name is (2S)-3-[4-[3-[2-[2-[1-[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]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propan-2-yl]oxyethoxy]ethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[3-[2-[2-[1-[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]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propan-2-yl]oxyethoxy]ethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 59460002
• Molecular Formula: C93H107F9N18O15
• Molecular Weight: 1887.97 g/mol
• Exact Mass: 1886.80
• IUPAC Name: (2S)-3-[4-[3-[2-[2-[1-[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]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propan-2-yl]oxyethoxy]ethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
• SMILES: CCC(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)C(CCOCCOC(COCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(C(CC)CC)ncc6CC(F)(F)F)C(=O)O)cc5)c5ncccc54)COCCOCCn4c(=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/C93H107F9N18O15/c1-7-60(8-2)76-106-52-62(49-91(94,95)96)78(112-76)109-71(85(122)123)46-57-19-25-65(26-20-57)118-81-69(16-13-32-103-81)70(84(118)121)31-37-130-44-45-135-68(55-133-42-40-131-38-35-116-74-17-14-33-104-82(74)119(89(116)128)66-27-21-58(22-28-66)47-72(86(124)125)110-79-63(50-92(97,98)99)53-107-77(113-79)61(9-3)10-4)56-134-43-41-132-39-36-117-75-18-15-34-105-83(75)120(90(117)129)67-29-23-59(24-30-67)48-73(87(126)127)111-80-64(51-93(100,101)102)54-108-88(114-80)115(11-5)12-6/h13-30,32-34,52-54,60-61,68,70-73H,7-12,31,35-51,55-56H2,1-6H3,(H,122,123)(H,124,125)(H,126,127)(H,106,109,112)(H,107,110,113)(H,108,111,114)/t68?,70?,71-,72-,73-/m0/s1
• InChIKey: FJMJUMCVINMIBP-ILNBOFPNSA-N
• XLogP: 13.76
• TPSA: 396.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 53
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.97
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

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-[1-[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]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propan-2-yl]oxyethoxy]ethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[3-[2-[2-[1-[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]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propan-2-yl]oxyethoxy]ethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid (CID 59460002) is (2S)-3-[4-[3-[2-[2-[1-[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]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propan-2-yl]oxyethoxy]ethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-[3-[2-[2-[1-[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]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propan-2-yl]oxyethoxy]ethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid is CCC(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)C(CCOCCOC(COCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(C(CC)CC)ncc6CC(F)(F)F)C(=O)O)cc5)c5ncccc54)COCCOCCn4c(=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-[1-[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]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propan-2-yl]oxyethoxy]ethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?

The InChIKey is FJMJUMCVINMIBP-ILNBOFPNSA-N. The full InChI is InChI=1S/C93H107F9N18O15/c1-7-60(8-2)76-106-52-62(49-91(94,95)96)78(112-76)109-71(85(122)123)46-57-19-25-65(26-20-57)118-81-69(16-13-32-103-81)70(84(118)121)31-37-130-44-45-135-68(55-133-42-40-131-38-35-116-74-17-14-33-104-82(74)119(89(116)128)66-27-21-58(22-28-66)47-72(86(124)125)110-79-63(50-92(97,98)99)53-107-77(113-79)61(9-3)10-4)56-134-43-41-132-39-36-117-75-18-15-34-105-83(75)120(90(117)129)67-29-23-59(24-30-67)48-73(87(126)127)111-80-64(51-93(100,101)102)54-108-88(114-80)115(11-5)12-6/h13-30,32-34,52-54,60-61,68,70-73H,7-12,31,35-51,55-56H2,1-6H3,(H,122,123)(H,124,125)(H,126,127)(H,106,109,112)(H,107,110,113)(H,108,111,114)/t68?,70?,71-,72-,73-/m0/s1.

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

(2S)-3-[4-[3-[2-[2-[1-[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]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propan-2-yl]oxyethoxy]ethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 1887.97 g/mol, XLogP of 13.76, 53 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[3-[2-[2-[1-[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]-3-[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propan-2-yl]oxyethoxy]ethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 59460002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).