(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

C27H36FN5O4S — CID 154979631

IUPAC(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
SMILESCc1ncsc1-c1ccc([C@H](CN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
InChIInChI=1S/C27H36FN5O4S/c1-15-21(38-14-30-15)17-7-5-16(6-8-17)19(12-29)31-23(35)20-11-18(34)13-33(20)24(36)22(26(2,3)4)32-25(37)27(28)9-10-27/h5-8,14,18-20,22,34H,9-13,29H2,1-4H3,(H,31,35)(H,32,37)/t18-,19+,20+,22+/m1/s1
InChIKeyMHIXNWUKAYOLIA-AQCRLBJHSA-N
MW545.68 g/mol
LogP2.23
Rot. Bonds8

About (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

(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 (PubChem CID 154979631) has the molecular formula C27H36FN5O4S and a molecular weight of 545.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154979631
Molecular FormulaC27H36FN5O4S
Molecular Weight545.68 g/mol
Exact Mass545.25
IUPAC Name(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
SMILESCc1ncsc1-c1ccc([C@H](CN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
InChIInChI=1S/C27H36FN5O4S/c1-15-21(38-14-30-15)17-7-5-16(6-8-17)19(12-29)31-23(35)20-11-18(34)13-33(20)24(36)22(26(2,3)4)32-25(37)27(28)9-10-27/h5-8,14,18-20,22,34H,9-13,29H2,1-4H3,(H,31,35)(H,32,37)/t18-,19+,20+,22+/m1/s1
InChIKeyMHIXNWUKAYOLIA-AQCRLBJHSA-N
XLogP2.23
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
benzyl (3R)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
CID 178080586
(2S,4R)-N-[(1S)-3-(10-aminodecylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 162504219
(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxo-3-piperazin-1-ylpropyl]pyrrolidine-2-carboxamide
CID 169229079
(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170329368
(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 155400974
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146548469
(2S,4R)-N-[(1S)-1-[2-(2,2-dimethylpropyl)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167386271
(4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide
CID 157028618
N-[[2-aminooxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156817383
(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 177375274
[2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane
CID 145262163

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncsc1-c1ccc([C@H](CN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is MHIXNWUKAYOLIA-AQCRLBJHSA-N. The full InChI is InChI=1S/C27H36FN5O4S/c1-15-21(38-14-30-15)17-7-5-16(6-8-17)19(12-29)31-23(35)20-11-18(34)13-33(20)24(36)22(26(2,3)4)32-25(37)27(28)9-10-27/h5-8,14,18-20,22,34H,9-13,29H2,1-4H3,(H,31,35)(H,32,37)/t18-,19+,20+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 545.68 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154979631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).