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

C45H47FN4O4S2 — CID 170347804

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

(2R,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-tritylsulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170347804) has the molecular formula C45H47FN4O4S2 and a molecular weight of 791.03 g/mol. Its IUPAC name is (2R,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-tritylsulfanylbutanoyl]-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-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-tritylsulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170347804
• Molecular Formula: C45H47FN4O4S2
• Molecular Weight: 791.03 g/mol
• Exact Mass: 790.30
• IUPAC Name: (2R,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-tritylsulfanylbutanoyl]-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@@H](NC(=O)C1(F)CC1)C(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H47FN4O4S2/c1-29-24-31(38-30(2)48-28-55-38)20-21-32(29)26-47-40(52)37-25-36(51)27-50(37)41(53)39(49-42(54)44(46)22-23-44)43(3,4)56-45(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-21,24,28,36-37,39,51H,22-23,25-27H2,1-4H3,(H,47,52)(H,49,54)/t36-,37-,39-/m1/s1
• InChIKey: CICTZOUCYWGGSN-LDTQNMRESA-N
• XLogP: 7.50
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.03
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-tritylsulfanylbutanoyl]-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-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-tritylsulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170347804) is (2R,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-tritylsulfanylbutanoyl]-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-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-tritylsulfanylbutanoyl]-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-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-tritylsulfanylbutanoyl]-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@@H](NC(=O)C1(F)CC1)C(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1.

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

The InChIKey is CICTZOUCYWGGSN-LDTQNMRESA-N. The full InChI is InChI=1S/C45H47FN4O4S2/c1-29-24-31(38-30(2)48-28-55-38)20-21-32(29)26-47-40(52)37-25-36(51)27-50(37)41(53)39(49-42(54)44(46)22-23-44)43(3,4)56-45(33-14-8-5-9-15-33,34-16-10-6-11-17-34)35-18-12-7-13-19-35/h5-21,24,28,36-37,39,51H,22-23,25-27H2,1-4H3,(H,47,52)(H,49,54)/t36-,37-,39-/m1/s1.

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

(2R,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-tritylsulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 791.03 g/mol, XLogP of 7.50, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-tritylsulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170347804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).