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

C23H32N4O3S — CID 171485004

IUPAC(2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C[C@H](N)C(C)(C)C)cc1
InChIInChI=1S/C23H32N4O3S/c1-14-21(31-13-26-14)16-7-5-15(6-8-16)11-25-22(30)18-9-17(28)12-27(18)20(29)10-19(24)23(2,3)4/h5-8,13,17-19,28H,9-12,24H2,1-4H3,(H,25,30)/t17-,18+,19+/m1/s1
InChIKeyIZVZQAQUFIWOKC-QYZOEREBSA-N
MW444.60 g/mol
LogP2.46
Rot. Bonds6

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

(2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171485004) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is (2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID171485004
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name(2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C[C@H](N)C(C)(C)C)cc1
InChIInChI=1S/C23H32N4O3S/c1-14-21(31-13-26-14)16-7-5-15(6-8-16)11-25-22(30)18-9-17(28)12-27(18)20(29)10-19(24)23(2,3)4/h5-8,13,17-19,28H,9-12,24H2,1-4H3,(H,25,30)/t17-,18+,19+/m1/s1
InChIKeyIZVZQAQUFIWOKC-QYZOEREBSA-N
XLogP2.46
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
(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
tert-butyl (2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122539904
(2S,4R)-1-tert-butyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 141398988
(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
(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)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145442735
(4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166016717
[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 139433243
(2S,4R)-1-[(2S)-2-(2-aminopropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134579932
(2S,4R)-1-[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167795529

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171485004) is (2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C[C@H](N)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IZVZQAQUFIWOKC-QYZOEREBSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-14-21(31-13-26-14)16-7-5-15(6-8-16)11-25-22(30)18-9-17(28)12-27(18)20(29)10-19(24)23(2,3)4/h5-8,13,17-19,28H,9-12,24H2,1-4H3,(H,25,30)/t17-,18+,19+/m1/s1.
What are the key properties of (2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171485004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).