(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide

C25H35N5O3S — CID 166594191

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C25H35N5O3S/c1-25(2,3)21(26)24(33)30-14-6-7-19(30)23(32)29(15-12-20(31)28(4)5)18-10-8-17(9-11-18)22-27-13-16-34-22/h8-11,13,16,19,21H,6-7,12,14-15,26H2,1-5H3/t19-,21+/m0/s1
InChIKeyVIXKIJBYUGTCPE-PZJWPPBQSA-N
MW485.65 g/mol
LogP2.99
Rot. Bonds7

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 166594191) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID166594191
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C25H35N5O3S/c1-25(2,3)21(26)24(33)30-14-6-7-19(30)23(32)29(15-12-20(31)28(4)5)18-10-8-17(9-11-18)22-27-13-16-34-22/h8-11,13,16,19,21H,6-7,12,14-15,26H2,1-5H3/t19-,21+/m0/s1
InChIKeyVIXKIJBYUGTCPE-PZJWPPBQSA-N
XLogP2.99
TPSA99.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 118174156
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 118727639
N-(4-{2-oxo-2-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}phenyl)acetamide
CID 122243076
(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide
CID 155558961
US10138230, Example F197
CID 122446317
2,2-Dimethyl-3-[[3-(1,3-thiazol-2-yl)phenyl]carbamoylamino]propanamide
CID 53530984
1-(1-methyl-2,5-dioxopyrrol-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 137648730
2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 137655248
N-methyl-2-oxo-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)anilino]ethyl]pyridine-3-carboxamide
CID 137659606
US9611224, Example 2d
CID 89923543
N-{2-[2-(3-pyridinyl)-1,3-thiazol-4-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56896699
ethyl (S)-3-(N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamido)propanoate
CID 166594187

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide (CID 166594191) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide is CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)c1ccc(-c2nccs2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is VIXKIJBYUGTCPE-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-25(2,3)21(26)24(33)30-14-6-7-19(30)23(32)29(15-12-20(31)28(4)5)18-10-8-17(9-11-18)22-27-13-16-34-22/h8-11,13,16,19,21H,6-7,12,14-15,26H2,1-5H3/t19-,21+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[3-(dimethylamino)-3-oxopropyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166594191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).