(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid

C47H60F2N8O8S — CID 11320550

About (2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid

(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid (PubChem CID 11320550) has the molecular formula C47H60F2N8O8S and a molecular weight of 935.11 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid
• PubChem CID: 11320550
• Molecular Formula: C47H60F2N8O8S
• Molecular Weight: 935.11 g/mol
• Exact Mass: 934.42
• IUPAC Name: (2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)O)N(C(=O)[C@@H](NC(=O)N[C@H](CN4CCc5ccccc5C4=O)C(C)(C)C)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C47H60F2N8O8S/c1-25(2)50-45-53-34(24-66-45)32-20-36(30-15-14-27(64-9)18-31(30)51-32)65-28-19-35(40(58)52-33(43(61)62)21-38(48)49)57(22-28)42(60)39(47(6,7)8)55-44(63)54-37(46(3,4)5)23-56-17-16-26-12-10-11-13-29(26)41(56)59/h10-15,18,20,24-25,28,33,35,37-39H,16-17,19,21-23H2,1-9H3,(H,50,53)(H,52,58)(H,61,62)(H2,54,55,63)/t28-,33+,35+,37-,39-/m1/s1
• InChIKey: CJFBOKJYZFFWMD-KCLRZUQPSA-N
• XLogP: 6.59
• TPSA: 204.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.11
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid?

The IUPAC name of (2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid (CID 11320550) is (2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid?

The canonical SMILES for (2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)O)N(C(=O)[C@@H](NC(=O)N[C@H](CN4CCc5ccccc5C4=O)C(C)(C)C)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid?

The InChIKey is CJFBOKJYZFFWMD-KCLRZUQPSA-N. The full InChI is InChI=1S/C47H60F2N8O8S/c1-25(2)50-45-53-34(24-66-45)32-20-36(30-15-14-27(64-9)18-31(30)51-32)65-28-19-35(40(58)52-33(43(61)62)21-38(48)49)57(22-28)42(60)39(47(6,7)8)55-44(63)54-37(46(3,4)5)23-56-17-16-26-12-10-11-13-29(26)41(56)59/h10-15,18,20,24-25,28,33,35,37-39H,16-17,19,21-23H2,1-9H3,(H,50,53)(H,52,58)(H,61,62)(H2,54,55,63)/t28-,33+,35+,37-,39-/m1/s1.

What are the key properties of (2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid?

(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid has a molecular weight of 935.11 g/mol, XLogP of 6.59, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoic acid is sourced from PubChem (CID 11320550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).