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

C23H30N6O3S — CID 170323676

IUPAC(2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(N=[N+]=[N-])C(C)(C)C)cc1
InChIInChI=1S/C23H30N6O3S/c1-13(15-6-8-16(9-7-15)19-14(2)25-12-33-19)26-21(31)18-10-17(30)11-29(18)22(32)20(27-28-24)23(3,4)5/h6-9,12-13,17-18,20,30H,10-11H2,1-5H3,(H,26,31)/t13-,17+,18-,20?/m0/s1
InChIKeyMXVIKIBLHAMVLK-QXVOPTETSA-N
MW470.60 g/mol
LogP3.98
Rot. Bonds6

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

(2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170323676) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is (2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID170323676
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name(2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(N=[N+]=[N-])C(C)(C)C)cc1
InChIInChI=1S/C23H30N6O3S/c1-13(15-6-8-16(9-7-15)19-14(2)25-12-33-19)26-21(31)18-10-17(30)11-29(18)22(32)20(27-28-24)23(3,4)5/h6-9,12-13,17-18,20,30H,10-11H2,1-5H3,(H,26,31)/t13-,17+,18-,20?/m0/s1
InChIKeyMXVIKIBLHAMVLK-QXVOPTETSA-N
XLogP3.98
TPSA131.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 135157209
(2S,4S)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 162006900
(2S,4R)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 166643480
(2S,4R)-1-(3,3-dimethyl-2-propan-2-ylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167092559
(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane;2-methylpropane
CID 158186210
ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane
CID 163604172
(2R,4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 158069000
(4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168750480
(4R)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164992764
(2S,4S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155188741
(2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 138534317
N-[1-[4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide
CID 126619622

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170323676) is (2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(N=[N+]=[N-])C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is MXVIKIBLHAMVLK-QXVOPTETSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-13(15-6-8-16(9-7-15)19-14(2)25-12-33-19)26-21(31)18-10-17(30)11-29(18)22(32)20(27-28-24)23(3,4)5/h6-9,12-13,17-18,20,30H,10-11H2,1-5H3,(H,26,31)/t13-,17+,18-,20?/m0/s1.
What are the key properties of (2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-azido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170323676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).