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

C23H34N4O2S — CID 166996473

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC1=C(c2ccc([C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)C(C)(C)C)cc2)SCN1
InChIInChI=1S/C23H34N4O2S/c1-14(16-8-10-17(11-9-16)19-15(2)25-13-30-19)26-21(28)18-7-6-12-27(18)22(29)20(24)23(3,4)5/h8-11,14,18,20,25H,6-7,12-13,24H2,1-5H3,(H,26,28)/t14-,18-,20+/m0/s1
InChIKeyIKFCJDQCGRCUFZ-ADLFWFRXSA-N
MW430.62 g/mol
LogP3.21
Rot. Bonds5

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

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166996473) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID166996473
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC1=C(c2ccc([C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)C(C)(C)C)cc2)SCN1
InChIInChI=1S/C23H34N4O2S/c1-14(16-8-10-17(11-9-16)19-15(2)25-13-30-19)26-21(28)18-7-6-12-27(18)22(29)20(24)23(3,4)5/h8-11,14,18,20,25H,6-7,12-13,24H2,1-5H3,(H,26,28)/t14-,18-,20+/m0/s1
InChIKeyIKFCJDQCGRCUFZ-ADLFWFRXSA-N
XLogP3.21
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535247
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996489
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535598
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166535858
N-[1-(4-bromophenyl)ethyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 55606366
(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535304
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
(2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170955664
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)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167039374
(2S)-1-[(Z,2R)-5-amino-3-oxo-2-propan-2-ylpent-4-enoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139577005

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166996473) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC1=C(c2ccc([C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)C(C)(C)C)cc2)SCN1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is IKFCJDQCGRCUFZ-ADLFWFRXSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-14(16-8-10-17(11-9-16)19-15(2)25-13-30-19)26-21(28)18-7-6-12-27(18)22(29)20(24)23(3,4)5/h8-11,14,18,20,25H,6-7,12-13,24H2,1-5H3,(H,26,28)/t14-,18-,20+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 430.62 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166996473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).