(2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C30H41FN4O4S — CID 174313206

About (2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 174313206) has the molecular formula C30H41FN4O4S and a molecular weight of 572.75 g/mol. Its IUPAC name is (2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 174313206
• Molecular Formula: C30H41FN4O4S
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.28
• IUPAC Name: (2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCOc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C
• InChI: InChI=1S/C30H41FN4O4S/c1-6-7-15-39-23-16-20(24-19(2)33-18-40-24)10-11-21(23)17-32-26(36)22-9-8-14-35(22)27(37)25(29(3,4)5)34-28(38)30(31)12-13-30/h10-11,16,18,22,25H,6-9,12-15,17H2,1-5H3,(H,32,36)(H,34,38)/t22-,25+/m0/s1
• InChIKey: ZHOGZIQFRAJNET-WIOPSUGQSA-N
• XLogP: 4.94
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 174313206) is (2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CCCCOc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C.

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

The InChIKey is ZHOGZIQFRAJNET-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H41FN4O4S/c1-6-7-15-39-23-16-20(24-19(2)33-18-40-24)10-11-21(23)17-32-26(36)22-9-8-14-35(22)27(37)25(29(3,4)5)34-28(38)30(31)12-13-30/h10-11,16,18,22,25H,6-9,12-15,17H2,1-5H3,(H,32,36)(H,34,38)/t22-,25+/m0/s1.

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

(2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 572.75 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174313206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).