(2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C75H97F3IN9O10S2 — CID 163839341

About (2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163839341) has the molecular formula C75H97F3IN9O10S2 and a molecular weight of 1532.69 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 163839341
• Molecular Formula: C75H97F3IN9O10S2
• Molecular Weight: 1532.69 g/mol
• Exact Mass: 1531.58
• IUPAC Name: (2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCNCCCOCC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
• InChI: InChI=1S/C46H55F3IN5O6S.C29H42N4O4S/c1-28-43(62-27-53-28)30-12-10-29(11-13-30)24-52-44(59)39-23-33(57)25-55(39)45(60)35(46(2,3)4)22-32(56)9-6-5-7-18-51-19-8-20-61-26-40(58)34-15-16-36(47)41(49)42(34)54-38-17-14-31(50)21-37(38)48;1-19-26(38-18-32-19)21-11-9-20(10-12-21)16-31-27(36)25-15-23(35)17-33(25)28(37)24(29(2,3)4)14-22(34)8-6-5-7-13-30/h10-17,21,27,33,35,39,51,54,57H,5-9,18-20,22-26H2,1-4H3,(H,52,59);9-12,18,23-25,35H,5-8,13-17,30H2,1-4H3,(H,31,36)/t33-,35-,39+;23-,24-,25+/m11/s1
• InChIKey: OKNUTHKGMOMYKT-ZXQUZDHISA-N
• XLogP: 12.36
• TPSA: 275.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1532.69
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163839341) is (2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCCNCCCOCC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is OKNUTHKGMOMYKT-ZXQUZDHISA-N. The full InChI is InChI=1S/C46H55F3IN5O6S.C29H42N4O4S/c1-28-43(62-27-53-28)30-12-10-29(11-13-30)24-52-44(59)39-23-33(57)25-55(39)45(60)35(46(2,3)4)22-32(56)9-6-5-7-18-51-19-8-20-61-26-40(58)34-15-16-36(47)41(49)42(34)54-38-17-14-31(50)21-37(38)48;1-19-26(38-18-32-19)21-11-9-20(10-12-21)16-31-27(36)25-15-23(35)17-33(25)28(37)24(29(2,3)4)14-22(34)8-6-5-7-13-30/h10-17,21,27,33,35,39,51,54,57H,5-9,18-20,22-26H2,1-4H3,(H,52,59);9-12,18,23-25,35H,5-8,13-17,30H2,1-4H3,(H,31,36)/t33-,35-,39+;23-,24-,25+/m11/s1.

What are the key properties of (2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1532.69 g/mol, XLogP of 12.36, 34 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-9-amino-2-tert-butyl-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-tert-butyl-9-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]-4-oxononanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163839341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).