(2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C45H57F2N7O7S2 — CID 154612240

About (2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 154612240) has the molecular formula C45H57F2N7O7S2 and a molecular weight of 910.12 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 154612240
• Molecular Formula: C45H57F2N7O7S2
• Molecular Weight: 910.12 g/mol
• Exact Mass: 909.37
• IUPAC Name: (2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)COc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)C(C)(C)C)cc1
• InChI: InChI=1S/C45H57F2N7O7S2/c1-27(29-11-13-30(14-12-29)40-28(2)49-26-63-40)50-42(58)35-22-31(55)23-54(35)43(59)41(45(3,4)5)52-36(56)10-8-6-7-9-17-48-37(57)24-61-39-32(15-16-33(46)38(39)47)34-25-62-44(51-34)53-18-20-60-21-19-53/h11-16,25-27,31,35,41,55H,6-10,17-24H2,1-5H3,(H,48,57)(H,50,58)(H,52,56)/t27-,31+,35-,41+/m0/s1
• InChIKey: XCQRPQUEFNGEEU-RGBNLOSNSA-N
• XLogP: 6.17
• TPSA: 175.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.12
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 154612240) is (2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)COc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is XCQRPQUEFNGEEU-RGBNLOSNSA-N. The full InChI is InChI=1S/C45H57F2N7O7S2/c1-27(29-11-13-30(14-12-29)40-28(2)49-26-63-40)50-42(58)35-22-31(55)23-54(35)43(59)41(45(3,4)5)52-36(56)10-8-6-7-9-17-48-37(57)24-61-39-32(15-16-33(46)38(39)47)34-25-62-44(51-34)53-18-20-60-21-19-53/h11-16,25-27,31,35,41,55H,6-10,17-24H2,1-5H3,(H,48,57)(H,50,58)(H,52,56)/t27-,31+,35-,41+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 910.12 g/mol, XLogP of 6.17, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[7-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154612240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).