(2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C68H79F3N12O10S — CID 172579236

About (2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 172579236) has the molecular formula C68H79F3N12O10S and a molecular weight of 1313.51 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 172579236
• Molecular Formula: C68H79F3N12O10S
• Molecular Weight: 1313.51 g/mol
• Exact Mass: 1312.57
• IUPAC Name: (2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CCn1cc(-c2cc(Cn3ccnc3C)cc3c2OC[C@@H](Cc2cc(C)cc(N4CC(N(C)CC(=O)NCCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)C4)n2)C3=O)c(C(F)(F)F)n1
• InChI: InChI=1S/C68H79F3N12O10S/c1-8-81-36-55(64(77-81)68(69,70)71)53-25-44(31-79-17-15-72-43(79)6)26-54-61(86)48(38-93-62(53)54)27-49-23-41(4)24-58(76-49)80-33-50(34-80)78(7)37-59(85)73-16-18-90-19-20-91-21-22-92-57-28-45(63-42(5)75-39-94-63)13-14-46(57)30-74-65(87)56-29-51(84)35-82(56)67(89)60(40(2)3)83-32-47-11-9-10-12-52(47)66(83)88/h9-15,17,23-26,28,36,39-40,48,50-51,56,60,84H,8,16,18-22,27,29-35,37-38H2,1-7H3,(H,73,85)(H,74,87)/t48-,51-,56+,60+/m1/s1
• InChIKey: SOCDJGPXSYMTEW-OEGNJETRSA-N
• XLogP: 7.32
• TPSA: 240.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.51
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 172579236) is (2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is CCn1cc(-c2cc(Cn3ccnc3C)cc3c2OC[C@@H](Cc2cc(C)cc(N4CC(N(C)CC(=O)NCCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)C4)n2)C3=O)c(C(F)(F)F)n1.

What is the InChIKey of (2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is SOCDJGPXSYMTEW-OEGNJETRSA-N. The full InChI is InChI=1S/C68H79F3N12O10S/c1-8-81-36-55(64(77-81)68(69,70)71)53-25-44(31-79-17-15-72-43(79)6)26-54-61(86)48(38-93-62(53)54)27-49-23-41(4)24-58(76-49)80-33-50(34-80)78(7)37-59(85)73-16-18-90-19-20-91-21-22-92-57-28-45(63-42(5)75-39-94-63)13-14-46(57)30-74-65(87)56-29-51(84)35-82(56)67(89)60(40(2)3)83-32-47-11-9-10-12-52(47)66(83)88/h9-15,17,23-26,28,36,39-40,48,50-51,56,60,84H,8,16,18-22,27,29-35,37-38H2,1-7H3,(H,73,85)(H,74,87)/t48-,51-,56+,60+/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1313.51 g/mol, XLogP of 7.32, 27 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[2-[2-[2-[[2-[[1-[6-[[(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]-4-methyl-2-pyridinyl]azetidin-3-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172579236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).