(2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C30H37FN4O4S — CID 163883608

About (2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 163883608) has the molecular formula C30H37FN4O4S and a molecular weight of 568.72 g/mol. Its IUPAC name is (2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 163883608
• Molecular Formula: C30H37FN4O4S
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.25
• IUPAC Name: (2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]C1(C(=O)N[C@H](C(=O)N2C[C@H](O)[C@H](F)[C@H]2C(=O)N[C@@H](C)c2ccc(-c3sccc3C)cc2C)C(C)(C)C)CC1
• InChI: InChI=1S/C30H37FN4O4S/c1-16-10-13-40-24(16)19-8-9-20(17(2)14-19)18(3)33-26(37)23-22(31)21(36)15-35(23)27(38)25(29(4,5)6)34-28(39)30(32-7)11-12-30/h8-10,13-14,18,21-23,25,36H,11-12,15H2,1-6H3,(H,33,37)(H,34,39)/t18-,21-,22-,23-,25+/m0/s1
• InChIKey: OPKHWVKTMZVKCY-KYJNTUSNSA-N
• XLogP: 4.10
• TPSA: 103.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 163883608) is (2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is [C-]#[N+]C1(C(=O)N[C@H](C(=O)N2C[C@H](O)[C@H](F)[C@H]2C(=O)N[C@@H](C)c2ccc(-c3sccc3C)cc2C)C(C)(C)C)CC1.

What is the InChIKey of (2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is OPKHWVKTMZVKCY-KYJNTUSNSA-N. The full InChI is InChI=1S/C30H37FN4O4S/c1-16-10-13-40-24(16)19-8-9-20(17(2)14-19)18(3)33-26(37)23-22(31)21(36)15-35(23)27(38)25(29(4,5)6)34-28(39)30(32-7)11-12-30/h8-10,13-14,18,21-23,25,36H,11-12,15H2,1-6H3,(H,33,37)(H,34,39)/t18-,21-,22-,23-,25+/m0/s1.

What are the key properties of (2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163883608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).