[(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate

C24H32N4O4S — CID 142609606

IUPAC[(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1C[C@@H](C(=O)NCc2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1
InChIInChI=1S/C24H32N4O4S/c1-14-20(33-13-27-14)17-8-6-16(7-9-17)11-26-22(30)19-10-18(32-15(2)29)12-28(19)23(31)21(25)24(3,4)5/h6-9,13,18-19,21H,10-12,25H2,1-5H3,(H,26,30)/t18?,19-,21+/m0/s1
InChIKeyLSHNHGFBDQKVFU-IZOREMLJSA-N
MW472.61 g/mol
LogP2.64
Rot. Bonds6

About [(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate

[(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 142609606) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is [(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate
PubChem CID142609606
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name[(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1C[C@@H](C(=O)NCc2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1
InChIInChI=1S/C24H32N4O4S/c1-14-20(33-13-27-14)17-8-6-16(7-9-17)11-26-22(30)19-10-18(32-15(2)29)12-28(19)23(31)21(25)24(3,4)5/h6-9,13,18-19,21H,10-12,25H2,1-5H3,(H,26,30)/t18?,19-,21+/m0/s1
InChIKeyLSHNHGFBDQKVFU-IZOREMLJSA-N
XLogP2.64
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate 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

(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
[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-3-yl] acetate
CID 167679450
(2S,4R)-1-[(2R)-2-amino-3,3,3-trifluoropropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134582230
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 142390530
1-[2-(ethylamino)-3,3-dimethylbutanoyl]-4-methoxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155154699
2-amino-1-[4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 165027112
(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-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166735255
1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 170920572
(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
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 160848043

Frequently Asked Questions

What is the IUPAC name of [(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate (CID 142609606) is [(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate is CC(=O)OC1C[C@@H](C(=O)NCc2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1.
What is the InChIKey of [(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate?
The InChIKey is LSHNHGFBDQKVFU-IZOREMLJSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-14-20(33-13-27-14)17-8-6-16(7-9-17)11-26-22(30)19-10-18(32-15(2)29)12-28(19)23(31)21(25)24(3,4)5/h6-9,13,18-19,21H,10-12,25H2,1-5H3,(H,26,30)/t18?,19-,21+/m0/s1.
What are the key properties of [(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate?
[(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 472.61 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 142609606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).