(4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C27H33F2IN4O4S2 — CID 170575378

About (4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170575378) has the molecular formula C27H33F2IN4O4S2 and a molecular weight of 706.62 g/mol. Its IUPAC name is (4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170575378
• Molecular Formula: C27H33F2IN4O4S2
• Molecular Weight: 706.62 g/mol
• Exact Mass: 706.10
• IUPAC Name: (4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C/C=I/SC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1F
• InChI: InChI=1S/C27H33F2IN4O4S2/c1-5-30-40-26(3,4)22(33-25(38)27(29)8-9-27)24(37)34-13-18(35)11-20(34)23(36)31-12-17-7-6-16(10-19(17)28)21-15(2)32-14-39-21/h5-7,10,14,18,20,22,35H,8-9,11-13H2,1-4H3,(H,31,36)(H,33,38)/t18-,20?,22-/m1/s1
• InChIKey: AOLBXUVUIGEXPU-HCNFZCTASA-N
• XLogP: 4.04
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.62
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170575378) is (4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is C/C=I/SC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1F.

What is the InChIKey of (4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is AOLBXUVUIGEXPU-HCNFZCTASA-N. The full InChI is InChI=1S/C27H33F2IN4O4S2/c1-5-30-40-26(3,4)22(33-25(38)27(29)8-9-27)24(37)34-13-18(35)11-20(34)23(36)31-12-17-7-6-16(10-19(17)28)21-15(2)32-14-39-21/h5-7,10,14,18,20,22,35H,8-9,11-13H2,1-4H3,(H,31,36)(H,33,38)/t18-,20?,22-/m1/s1.

What are the key properties of (4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

(4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 706.62 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2R)-3-(ethylidene-λ3-iodanyl)sulfanyl-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170575378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).