(2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C30H40F2N4O4S — CID 167418626

About (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167418626) has the molecular formula C30H40F2N4O4S and a molecular weight of 590.74 g/mol. Its IUPAC name is (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 167418626
• Molecular Formula: C30H40F2N4O4S
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.27
• IUPAC Name: (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(C)(C)C)NC(=O)[C@@H]2[C@@H](F)[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)C)cc1
• InChI: InChI=1S/C30H40F2N4O4S/c1-16(2)23(35-28(40)30(32)11-12-30)27(39)36-14-21(37)22(31)24(36)26(38)34-20(13-29(4,5)6)18-7-9-19(10-8-18)25-17(3)33-15-41-25/h7-10,15-16,20-24,37H,11-14H2,1-6H3,(H,34,38)(H,35,40)/t20-,21-,22-,23-,24-/m0/s1
• InChIKey: QMXILBYKVKVITA-LSBAASHUSA-N
• XLogP: 4.26
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 167418626) is (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CC(C)(C)C)NC(=O)[C@@H]2[C@@H](F)[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)C)cc1.

What is the InChIKey of (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is QMXILBYKVKVITA-LSBAASHUSA-N. The full InChI is InChI=1S/C30H40F2N4O4S/c1-16(2)23(35-28(40)30(32)11-12-30)27(39)36-14-21(37)22(31)24(36)26(38)34-20(13-29(4,5)6)18-7-9-19(10-8-18)25-17(3)33-15-41-25/h7-10,15-16,20-24,37H,11-14H2,1-6H3,(H,34,38)(H,35,40)/t20-,21-,22-,23-,24-/m0/s1.

What are the key properties of (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 590.74 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167418626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).