(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate)

C139H141N21O36 — CID 157089437

About (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate)

(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate) (PubChem CID 157089437) has the molecular formula C139H141N21O36 and a molecular weight of 2681.77 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate).

Molecular Properties

• Compound Name: (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate)
• PubChem CID: 157089437
• Molecular Formula: C139H141N21O36
• Molecular Weight: 2681.77 g/mol
• Exact Mass: 2679.98
• IUPAC Name: (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate)
• SMILES: Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.[C-]#[N+]c1cc(CN2CC[C@@H](OC=O)C2)cc2nc(-c3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)c3C)oc12.[C-]#[N+]c1cc(CN2CC[C@@H](OC=O)C2)cc2nc(-c3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)c3C)oc12
• InChI: InChI=1S/3C41H39N7O4.4C4H6O6/c2*1-25-32(6-4-8-34(25)41-46-37-18-27(17-36(42-3)39(37)52-41)20-48-15-12-31(23-48)51-24-49)33-7-5-9-35(26(33)2)45-40-38-29(10-13-43-40)16-28(19-44-38)21-47-14-11-30(50)22-47;1-24-32(5-3-7-34(24)40-46-36-17-26(15-30(18-42)38(36)52-40)20-47-13-10-29(22-47)41(50)51)33-6-4-8-35(25(33)2)45-39-37-28(9-12-43-39)16-27(19-44-37)21-48-14-11-31(49)23-48;4*5-1(3(7)8)2(6)4(9)10/h2*4-10,13,16-19,24,30-31,50H,11-12,14-15,20-23H2,1-2H3,(H,43,45);3-9,12,15-17,19,29,31,49H,10-11,13-14,20-23H2,1-2H3,(H,43,45)(H,50,51);4*1-2,5-6H,(H,7,8)(H,9,10)/t2*30-,31-;29-,31-;;;;/m111..../s1
• InChIKey: CCWNXDJLOVMMEW-BYWSKRFBSA-N
• XLogP: 12.98
• TPSA: 854.30 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 46
• Rotatable Bonds: 41
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2681.77
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate)?

The IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate) (CID 157089437) is (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate).

What is the SMILES notation for (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate)?

The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate) is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.[C-]#[N+]c1cc(CN2CC[C@@H](OC=O)C2)cc2nc(-c3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)c3C)oc12.[C-]#[N+]c1cc(CN2CC[C@@H](OC=O)C2)cc2nc(-c3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)c3C)oc12.

What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate)?

The InChIKey is CCWNXDJLOVMMEW-BYWSKRFBSA-N. The full InChI is InChI=1S/3C41H39N7O4.4C4H6O6/c2*1-25-32(6-4-8-34(25)41-46-37-18-27(17-36(42-3)39(37)52-41)20-48-15-12-31(23-48)51-24-49)33-7-5-9-35(26(33)2)45-40-38-29(10-13-43-40)16-28(19-44-38)21-47-14-11-30(50)22-47;1-24-32(5-3-7-34(24)40-46-36-17-26(15-30(18-42)38(36)52-40)20-47-13-10-29(22-47)41(50)51)33-6-4-8-35(25(33)2)45-39-37-28(9-12-43-39)16-27(19-44-37)21-48-14-11-31(49)23-48;4*5-1(3(7)8)2(6)4(9)10/h2*4-10,13,16-19,24,30-31,50H,11-12,14-15,20-23H2,1-2H3,(H,43,45);3-9,12,15-17,19,29,31,49H,10-11,13-14,20-23H2,1-2H3,(H,43,45)(H,50,51);4*1-2,5-6H,(H,7,8)(H,9,10)/t2*30-,31-;29-,31-;;;;/m111..../s1.

What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate)?

(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate) has a molecular weight of 2681.77 g/mol, XLogP of 12.98, 41 rotatable bonds, 23 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;tetrakis(2,3-dihydroxybutanedioic acid);bis([(3R)-1-[[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-isocyano-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl] formate) is sourced from PubChem (CID 157089437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).