(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C28H40N4O5S — CID 166048393

IUPAC(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H40N4O5S/c1-16-23(38-15-30-16)18-9-10-19(22(11-18)37-28(6,7)8)13-29-25(35)21-12-20(34)14-32(21)26(36)24(27(3,4)5)31-17(2)33/h9-11,15,20-21,24,34H,12-14H2,1-8H3,(H,29,35)(H,31,33)/t20-,21+,24?/m1/s1
InChIKeyDLMWPNPTTBQVHE-JBAPTLGWSA-N
MW544.72 g/mol
LogP3.42
Rot. Bonds7

About (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166048393) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID166048393
Molecular FormulaC28H40N4O5S
Molecular Weight544.72 g/mol
Exact Mass544.27
IUPAC Name(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H40N4O5S/c1-16-23(38-15-30-16)18-9-10-19(22(11-18)37-28(6,7)8)13-29-25(35)21-12-20(34)14-32(21)26(36)24(27(3,4)5)31-17(2)33/h9-11,15,20-21,24,34H,12-14H2,1-8H3,(H,29,35)(H,31,33)/t20-,21+,24?/m1/s1
InChIKeyDLMWPNPTTBQVHE-JBAPTLGWSA-N
XLogP3.42
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175545828
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 164753963
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propylphenyl]methyl]pyrrolidine-2-carboxamide
CID 170365829
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-ylphenyl]methyl]pyrrolidine-2-carboxamide
CID 164535714
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-ethenyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163269341
(2R,4S)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166735255
N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 176826690
tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 155890791
[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite
CID 164924829
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-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 176767544
1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-(2-oxoethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175842670

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166048393) is (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)NC(C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OC(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DLMWPNPTTBQVHE-JBAPTLGWSA-N. The full InChI is InChI=1S/C28H40N4O5S/c1-16-23(38-15-30-16)18-9-10-19(22(11-18)37-28(6,7)8)13-29-25(35)21-12-20(34)14-32(21)26(36)24(27(3,4)5)31-17(2)33/h9-11,15,20-21,24,34H,12-14H2,1-8H3,(H,29,35)(H,31,33)/t20-,21+,24?/m1/s1.
What are the key properties of (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 544.72 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166048393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).