(2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C33H43FN6O5S — CID 167386111

About (2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 167386111) has the molecular formula C33H43FN6O5S and a molecular weight of 654.81 g/mol. Its IUPAC name is (2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 167386111
• Molecular Formula: C33H43FN6O5S
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.30
• IUPAC Name: (2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]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](CC(=O)NC(C)(C)C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C33H43FN6O5S/c1-18-26(46-17-36-18)20-11-9-19(10-12-20)21(15-23(42)39-32(5,6)7)37-28(43)25-24(34)22(41)16-40(25)29(44)27(31(2,3)4)38-30(45)33(35-8)13-14-33/h9-12,17,21-22,24-25,27,41H,13-16H2,1-7H3,(H,37,43)(H,38,45)(H,39,42)/t21-,22-,24-,25-,27+/m0/s1
• InChIKey: XOZYDQJIPVWKFD-ZUGAHZRVSA-N
• XLogP: 3.47
• TPSA: 145.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 167386111) is (2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]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](CC(=O)NC(C)(C)C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

What is the InChIKey of (2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is XOZYDQJIPVWKFD-ZUGAHZRVSA-N. The full InChI is InChI=1S/C33H43FN6O5S/c1-18-26(46-17-36-18)20-11-9-19(10-12-20)21(15-23(42)39-32(5,6)7)37-28(43)25-24(34)22(41)16-40(25)29(44)27(31(2,3)4)38-30(45)33(35-8)13-14-33/h9-12,17,21-22,24-25,27,41H,13-16H2,1-7H3,(H,37,43)(H,38,45)(H,39,42)/t21-,22-,24-,25-,27+/m0/s1.

What are the key properties of (2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 654.81 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167386111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).