(2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C47H57F3N8O8S2 — CID 155011858

About (2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 155011858) has the molecular formula C47H57F3N8O8S2 and a molecular weight of 983.15 g/mol. Its IUPAC name is (2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 155011858
• Molecular Formula: C47H57F3N8O8S2
• Molecular Weight: 983.15 g/mol
• Exact Mass: 982.37
• IUPAC Name: (2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(CC(=O)NCCCCNC(=O)COc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C47H57F3N8O8S2/c1-27-40(68-26-53-27)29-9-7-28(8-10-29)33(54-42(62)35-21-30(59)23-58(35)43(63)41(46(2,3)4)56-44(64)47(50)13-14-47)22-36(60)51-15-5-6-16-52-37(61)24-66-39-31(11-12-32(48)38(39)49)34-25-67-45(55-34)57-17-19-65-20-18-57/h7-12,25-26,30,33,35,41,59H,5-6,13-24H2,1-4H3,(H,51,60)(H,52,61)(H,54,62)(H,56,64)/t30-,33?,35+,41?/m1/s1
• InChIKey: BDBYAVIQKGIIAK-VYTAPBTBSA-N
• XLogP: 4.99
• TPSA: 204.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.15
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 155011858) is (2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(CC(=O)NCCCCNC(=O)COc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is BDBYAVIQKGIIAK-VYTAPBTBSA-N. The full InChI is InChI=1S/C47H57F3N8O8S2/c1-27-40(68-26-53-27)29-9-7-28(8-10-29)33(54-42(62)35-21-30(59)23-58(35)43(63)41(46(2,3)4)56-44(64)47(50)13-14-47)22-36(60)51-15-5-6-16-52-37(61)24-66-39-31(11-12-32(48)38(39)49)34-25-67-45(55-34)57-17-19-65-20-18-57/h7-12,25-26,30,33,35,41,59H,5-6,13-24H2,1-4H3,(H,51,60)(H,52,61)(H,54,62)(H,56,64)/t30-,33?,35+,41?/m1/s1.

What are the key properties of (2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 983.15 g/mol, XLogP of 4.99, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[3-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 155011858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).