(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione

C27H37N3O4S — CID 159707617

IUPAC(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione
SMILESCc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCN)C(C)(C)C)cc1
InChIInChI=1S/C27H37N3O4S/c1-17-25(35-16-29-17)19-8-5-18(6-9-19)7-10-24(33)23-14-21(32)15-30(23)26(34)22(27(2,3)4)13-20(31)11-12-28/h5-6,8-9,16,21-23,32H,7,10-15,28H2,1-4H3/t21-,22-,23+/m1/s1
InChIKeyDHUIYGPUNOMYMQ-ZLNRFVROSA-N
MW499.68 g/mol
LogP3.55
Rot. Bonds10

About (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione

(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione (PubChem CID 159707617) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione.

Molecular Properties

Compound Name(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione
PubChem CID159707617
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione
SMILESCc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCN)C(C)(C)C)cc1
InChIInChI=1S/C27H37N3O4S/c1-17-25(35-16-29-17)19-8-5-18(6-9-19)7-10-24(33)23-14-21(32)15-30(23)26(34)22(27(2,3)4)13-20(31)11-12-28/h5-6,8-9,16,21-23,32H,7,10-15,28H2,1-4H3/t21-,22-,23+/m1/s1
InChIKeyDHUIYGPUNOMYMQ-ZLNRFVROSA-N
XLogP3.55
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione
CID 160662947
(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione
CID 159707616
(13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid
CID 159670494
2-amino-3,3,3-trifluoro-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]propan-1-one
CID 157064546
(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
(5S)-5-[(4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptanoic acid
CID 165091197
(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
2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one
CID 157186647
(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
N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide
CID 157441477
N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide
CID 157104709
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione?
The IUPAC name of (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione (CID 159707617) is (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione.
What is the SMILES notation for (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione?
The canonical SMILES for (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCN)C(C)(C)C)cc1.
What is the InChIKey of (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione?
The InChIKey is DHUIYGPUNOMYMQ-ZLNRFVROSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-17-25(35-16-29-17)19-8-5-18(6-9-19)7-10-24(33)23-14-21(32)15-30(23)26(34)22(27(2,3)4)13-20(31)11-12-28/h5-6,8-9,16,21-23,32H,7,10-15,28H2,1-4H3/t21-,22-,23+/m1/s1.
What are the key properties of (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione?
(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione has a molecular weight of 499.68 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione is sourced from PubChem (CID 159707617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).