(2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C26H33FN4O4S2 — CID 170347792

About (2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170347792) has the molecular formula C26H33FN4O4S2 and a molecular weight of 548.71 g/mol. Its IUPAC name is (2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170347792
• Molecular Formula: C26H33FN4O4S2
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.19
• IUPAC Name: (2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(-c2scnc2C)ccc1CNC(=O)[C@H]1C[C@@H](O)CN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)S
• InChI: InChI=1S/C26H33FN4O4S2/c1-14-9-16(20-15(2)29-13-37-20)5-6-17(14)11-28-22(33)19-10-18(32)12-31(19)23(34)21(25(3,4)36)30-24(35)26(27)7-8-26/h5-6,9,13,18-19,21,32,36H,7-8,10-12H2,1-4H3,(H,28,33)(H,30,35)/t18-,19-,21?/m1/s1
• InChIKey: PTJMRUAXLUNGQD-AQFHOAJTSA-N
• XLogP: 2.70
• TPSA: 111.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170347792) is (2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc(-c2scnc2C)ccc1CNC(=O)[C@H]1C[C@@H](O)CN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)S.

What is the InChIKey of (2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PTJMRUAXLUNGQD-AQFHOAJTSA-N. The full InChI is InChI=1S/C26H33FN4O4S2/c1-14-9-16(20-15(2)29-13-37-20)5-6-17(14)11-28-22(33)19-10-18(32)12-31(19)23(34)21(25(3,4)36)30-24(35)26(27)7-8-26/h5-6,9,13,18-19,21,32,36H,7-8,10-12H2,1-4H3,(H,28,33)(H,30,35)/t18-,19-,21?/m1/s1.

What are the key properties of (2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 2.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170347792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).