tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C28H39N3O5S — CID 158840802

IUPACtert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C28H39N3O5S/c1-17-24(37-16-30-17)19-10-8-18(9-11-19)14-29-25(34)22-12-20(32)15-31(22)26(35)21(27(2,3)4)13-23(33)36-28(5,6)7/h8-11,16,20-22,32H,12-15H2,1-7H3,(H,29,34)/t20-,21-,22+/m1/s1
InChIKeyDNLASAGQNDMSJR-VSKRKVRLSA-N
MW529.70 g/mol
LogP4.09
Rot. Bonds7

About tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 158840802) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID158840802
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Nametert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C28H39N3O5S/c1-17-24(37-16-30-17)19-10-8-18(9-11-19)14-29-25(34)22-12-20(32)15-31(22)26(35)21(27(2,3)4)13-23(33)36-28(5,6)7/h8-11,16,20-22,32H,12-15H2,1-7H3,(H,29,34)/t20-,21-,22+/m1/s1
InChIKeyDNLASAGQNDMSJR-VSKRKVRLSA-N
XLogP4.09
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157298407
1-(2-tert-butylhexanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170133217
tert-butyl (2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122539904
(8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid
CID 163791696
(14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid
CID 158381063
(2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157375697
tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]acetate
CID 171566857
(2S,4R)-1-[(2S)-3,3-dimethyl-2-propan-2-ylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146201796
(2R,4S)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157029
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166068517
(2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171485004
(4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166016717

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 158840802) is tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is DNLASAGQNDMSJR-VSKRKVRLSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-17-24(37-16-30-17)19-10-8-18(9-11-19)14-29-25(34)22-12-20(32)15-31(22)26(35)21(27(2,3)4)13-23(33)36-28(5,6)7/h8-11,16,20-22,32H,12-15H2,1-7H3,(H,29,34)/t20-,21-,22+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 529.70 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 158840802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).