(2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C87H113F3IN13O18S2 — CID 163947135

About (2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 163947135) has the molecular formula C87H113F3IN13O18S2 and a molecular weight of 1876.97 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 163947135
• Molecular Formula: C87H113F3IN13O18S2
• Molecular Weight: 1876.97 g/mol
• Exact Mass: 1875.68
• IUPAC Name: (2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCN)c2ccc(-c3scnc3C)cc2)C(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCNCCCOCC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C52H63F3IN7O10S.C35H50N6O8S/c1-31(2)47(45-24-32(3)62-73-45)52(68)63-28-37(64)26-43(63)51(67)61-42(34-6-8-35(9-7-34)50-33(4)59-30-74-50)27-46(66)58-16-19-70-21-23-71-22-20-69-18-15-57-14-5-17-72-29-44(65)38-11-12-39(53)48(55)49(38)60-41-13-10-36(56)25-40(41)54;1-22(2)32(30-17-23(3)40-49-30)35(45)41-20-27(42)18-29(41)34(44)39-28(25-5-7-26(8-6-25)33-24(4)38-21-50-33)19-31(43)37-10-12-47-14-16-48-15-13-46-11-9-36/h6-13,24-25,30-31,37,42-43,47,57,60,64H,5,14-23,26-29H2,1-4H3,(H,58,66)(H,61,67);5-8,17,21-22,27-29,32,42H,9-16,18-20,36H2,1-4H3,(H,37,43)(H,39,44)/t37-,42+,43+,47-;27-,28+,29+,32-/m11/s1
• InChIKey: RWCBNJJLQAAFKP-KMRYNOSDSA-N
• XLogP: 9.66
• TPSA: 407.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 50
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1876.97
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 163947135) is (2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCN)c2ccc(-c3scnc3C)cc2)C(C)C)on1.Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCNCCCOCC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of (2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is RWCBNJJLQAAFKP-KMRYNOSDSA-N. The full InChI is InChI=1S/C52H63F3IN7O10S.C35H50N6O8S/c1-31(2)47(45-24-32(3)62-73-45)52(68)63-28-37(64)26-43(63)51(67)61-42(34-6-8-35(9-7-34)50-33(4)59-30-74-50)27-46(66)58-16-19-70-21-23-71-22-20-69-18-15-57-14-5-17-72-29-44(65)38-11-12-39(53)48(55)49(38)60-41-13-10-36(56)25-40(41)54;1-22(2)32(30-17-23(3)40-49-30)35(45)41-20-27(42)18-29(41)34(44)39-28(25-5-7-26(8-6-25)33-24(4)38-21-50-33)19-31(43)37-10-12-47-14-16-48-15-13-46-11-9-36/h6-13,24-25,30-31,37,42-43,47,57,60,64H,5,14-23,26-29H2,1-4H3,(H,58,66)(H,61,67);5-8,17,21-22,27-29,32,42H,9-16,18-20,36H2,1-4H3,(H,37,43)(H,39,44)/t37-,42+,43+,47-;27-,28+,29+,32-/m11/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1876.97 g/mol, XLogP of 9.66, 50 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-3-[2-[2-[2-[2-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163947135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).