N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

C44H55F2N7O7S2 — CID 172547183

About N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide (PubChem CID 172547183) has the molecular formula C44H55F2N7O7S2 and a molecular weight of 896.10 g/mol. Its IUPAC name is N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
• PubChem CID: 172547183
• Molecular Formula: C44H55F2N7O7S2
• Molecular Weight: 896.10 g/mol
• Exact Mass: 895.36
• IUPAC Name: N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
• SMILES: CC1=C(c2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NC3CC(Oc4c(-c5csc(N6CCOCC6)n5)ccc(F)c4F)C3)C(C)(C)C)cc2)SCN1
• InChI: InChI=1S/C44H55F2N7O7S2/c1-24(26-6-8-27(9-7-26)39-25(2)47-23-62-39)48-41(57)34-20-29(54)21-53(34)42(58)40(44(3,4)5)51-36(56)13-12-35(55)49-28-18-30(19-28)60-38-31(10-11-32(45)37(38)46)33-22-61-43(50-33)52-14-16-59-17-15-52/h6-11,22,24,28-30,34,40,47,54H,12-21,23H2,1-5H3,(H,48,57)(H,49,55)(H,51,56)/t24-,28?,29+,30?,34-,40+/m0/s1
• InChIKey: UWAICRVDKYMVIX-LBFKAVOASA-N
• XLogP: 5.08
• TPSA: 174.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.10
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The IUPAC name of N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide (CID 172547183) is N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide.

What is the SMILES notation for N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The canonical SMILES for N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide is CC1=C(c2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCC(=O)NC3CC(Oc4c(-c5csc(N6CCOCC6)n5)ccc(F)c4F)C3)C(C)(C)C)cc2)SCN1.

What is the InChIKey of N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The InChIKey is UWAICRVDKYMVIX-LBFKAVOASA-N. The full InChI is InChI=1S/C44H55F2N7O7S2/c1-24(26-6-8-27(9-7-26)39-25(2)47-23-62-39)48-41(57)34-20-29(54)21-53(34)42(58)40(44(3,4)5)51-36(56)13-12-35(55)49-28-18-30(19-28)60-38-31(10-11-32(45)37(38)46)33-22-61-43(50-33)52-14-16-59-17-15-52/h6-11,22,24,28-30,34,40,47,54H,12-21,23H2,1-5H3,(H,48,57)(H,49,55)(H,51,56)/t24-,28?,29+,30?,34-,40+/m0/s1.

What are the key properties of N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide has a molecular weight of 896.10 g/mol, XLogP of 5.08, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]cyclobutyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 172547183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).