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

C93H110F6N18O15 — CID 58590023

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

(2S)-3-[4-[1-[2-[2-[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]-2-[2-[2-[1-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-3-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]propanoic acid (PubChem CID 58590023) has the molecular formula C93H110F6N18O15 and a molecular weight of 1834.00 g/mol. Its IUPAC name is (2S)-3-[4-[1-[2-[2-[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]-2-[2-[2-[1-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-3-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[1-[2-[2-[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]-2-[2-[2-[1-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-3-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 58590023
• Molecular Formula: C93H110F6N18O15
• Molecular Weight: 1834.00 g/mol
• Exact Mass: 1832.83
• IUPAC Name: (2S)-3-[4-[1-[2-[2-[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]-2-[2-[2-[1-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-3-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]propanoic acid
• SMILES: CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5nc(C(CC)CC)ncc5CC(F)(F)F)C(=O)O)cc4)c4ncccc43)OCCOCCC3C(=O)N(c4ccc(C[C@H](Nc5nc(C(CC)CC)ncc5CC(F)(F)F)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O
• InChI: InChI=1S/C93H110F6N18O15/c1-8-61(9-2)77-103-54-64(51-92(94,95)96)80(109-77)107-73(87(121)122)49-58-21-27-66(28-22-58)115-82-70(18-15-34-100-82)71(85(115)118)33-39-127-46-47-132-69(56-130-44-42-128-40-37-113-75-19-16-35-101-83(75)116(90(113)125)67-29-23-59(24-30-67)48-72(86(119)120)106-79-63(12-5)53-105-89(111-79)112(13-6)14-7)57-131-45-43-129-41-38-114-76-20-17-36-102-84(76)117(91(114)126)68-31-25-60(26-32-68)50-74(88(123)124)108-81-65(52-93(97,98)99)55-104-78(110-81)62(10-3)11-4/h15-32,34-36,53-55,61-62,69,71-74H,8-14,33,37-52,56-57H2,1-7H3,(H,119,120)(H,121,122)(H,123,124)(H,103,107,109)(H,104,108,110)(H,105,106,111)/t69?,71?,72-,73-,74-/m0/s1
• InChIKey: PZZFVOVAIZNYSC-MBBDXCKRSA-N
• XLogP: 13.22
• TPSA: 396.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 53
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1834.00
LogP ≤ 5	13.22
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-[1-[2-[2-[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]-2-[2-[2-[1-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-3-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[1-[2-[2-[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]-2-[2-[2-[1-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-3-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]propanoic acid (CID 58590023) is (2S)-3-[4-[1-[2-[2-[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]-2-[2-[2-[1-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-3-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-[1-[2-[2-[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]-2-[2-[2-[1-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-3-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]propanoic acid is CCc1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5nc(C(CC)CC)ncc5CC(F)(F)F)C(=O)O)cc4)c4ncccc43)OCCOCCC3C(=O)N(c4ccc(C[C@H](Nc5nc(C(CC)CC)ncc5CC(F)(F)F)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O.

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

The InChIKey is PZZFVOVAIZNYSC-MBBDXCKRSA-N. The full InChI is InChI=1S/C93H110F6N18O15/c1-8-61(9-2)77-103-54-64(51-92(94,95)96)80(109-77)107-73(87(121)122)49-58-21-27-66(28-22-58)115-82-70(18-15-34-100-82)71(85(115)118)33-39-127-46-47-132-69(56-130-44-42-128-40-37-113-75-19-16-35-101-83(75)116(90(113)125)67-29-23-59(24-30-67)48-72(86(119)120)106-79-63(12-5)53-105-89(111-79)112(13-6)14-7)57-131-45-43-129-41-38-114-76-20-17-36-102-84(76)117(91(114)126)68-31-25-60(26-32-68)50-74(88(123)124)108-81-65(52-93(97,98)99)55-104-78(110-81)62(10-3)11-4/h15-32,34-36,53-55,61-62,69,71-74H,8-14,33,37-52,56-57H2,1-7H3,(H,119,120)(H,121,122)(H,123,124)(H,103,107,109)(H,104,108,110)(H,105,106,111)/t69?,71?,72-,73-,74-/m0/s1.

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

(2S)-3-[4-[1-[2-[2-[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]-2-[2-[2-[1-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-3-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]propanoic acid has a molecular weight of 1834.00 g/mol, XLogP of 13.22, 53 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1-[2-[2-[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]-2-[2-[2-[1-[4-[(2S)-2-carboxy-2-[[2-pentan-3-yl-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-3-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[2-(diethylamino)-5-ethylpyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 58590023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).