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

C31H40FN5O4S — CID 167418544

IUPAC(2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]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(C)(C)C)c2ccc(-c3scnc3C)cc2)C(C)C)CC1
InChIInChI=1S/C31H40FN5O4S/c1-17(2)24(36-29(41)31(33-7)12-13-31)28(40)37-15-22(38)23(32)25(37)27(39)35-21(14-30(4,5)6)19-8-10-20(11-9-19)26-18(3)34-16-42-26/h8-11,16-17,21-25,38H,12-15H2,1-6H3,(H,35,39)(H,36,41)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyIFHCGZLISNWTRZ-KEOOTSPTSA-N
MW597.76 g/mol
LogP4.21
Rot. Bonds9

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

(2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 167418544) has the molecular formula C31H40FN5O4S and a molecular weight of 597.76 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-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-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-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID167418544
Molecular FormulaC31H40FN5O4S
Molecular Weight597.76 g/mol
Exact Mass597.28
IUPAC Name(2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]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(C)(C)C)c2ccc(-c3scnc3C)cc2)C(C)C)CC1
InChIInChI=1S/C31H40FN5O4S/c1-17(2)24(36-29(41)31(33-7)12-13-31)28(40)37-15-22(38)23(32)25(37)27(39)35-21(14-30(4,5)6)19-8-10-20(11-9-19)26-18(3)34-16-42-26/h8-11,16-17,21-25,38H,12-15H2,1-6H3,(H,35,39)(H,36,41)/t21-,22-,23-,24-,25-/m0/s1
InChIKeyIFHCGZLISNWTRZ-KEOOTSPTSA-N
XLogP4.21
TPSA115.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(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
(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
(2R,3R,4S)-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 171447572
(4R)-4-hydroxy-1-[2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167418689
(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 171447578
[(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride
CID 135357661
(2R,3S,4S)-1-(2-acetamido-3,3-dimethylbutanoyl)-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139415202
(2R,3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-methyl-4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 163883608
(2R,3S,4S)-1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139415199
1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide
CID 168946258
(2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154979631
(2S,4S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155188741

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-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-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-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 167418544) is (2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-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-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-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-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]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(C)(C)C)c2ccc(-c3scnc3C)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-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is IFHCGZLISNWTRZ-KEOOTSPTSA-N. The full InChI is InChI=1S/C31H40FN5O4S/c1-17(2)24(36-29(41)31(33-7)12-13-31)28(40)37-15-22(38)23(32)25(37)27(39)35-21(14-30(4,5)6)19-8-10-20(11-9-19)26-18(3)34-16-42-26/h8-11,16-17,21-25,38H,12-15H2,1-6H3,(H,35,39)(H,36,41)/t21-,22-,23-,24-,25-/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-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 597.76 g/mol, XLogP of 4.21, 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-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167418544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).