(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C22H30N4O3S — CID 70044265

IUPAC(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C22H30N4O3S/c1-12(2)17(23)22(29)26-11-7-9-15(26)20(28)25-18(13(3)4)19(27)21-24-14-8-5-6-10-16(14)30-21/h5-6,8,10,12-13,15,17-18H,7,9,11,23H2,1-4H3,(H,25,28)/t15-,17-,18?/m0/s1
InChIKeySQOUOCYANJTCRG-LUIZSJORSA-N
MW430.57 g/mol
LogP2.59
Rot. Bonds7

About (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 70044265) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID70044265
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C22H30N4O3S/c1-12(2)17(23)22(29)26-11-7-9-15(26)20(28)25-18(13(3)4)19(27)21-24-14-8-5-6-10-16(14)30-21/h5-6,8,10,12-13,15,17-18H,7,9,11,23H2,1-4H3,(H,25,28)/t15-,17-,18?/m0/s1
InChIKeySQOUOCYANJTCRG-LUIZSJORSA-N
XLogP2.59
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-N-[(2S)-1-[(2S)-2-[[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide
CID 70045937
(2S)-2-amino-N-[(2S)-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 67259129
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235936
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235935
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646582
(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 118720337
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232494
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71001749
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]pyrrolidine-2-carboxamide
CID 11250715
(2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646614

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 70044265) is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is SQOUOCYANJTCRG-LUIZSJORSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-12(2)17(23)22(29)26-11-7-9-15(26)20(28)25-18(13(3)4)19(27)21-24-14-8-5-6-10-16(14)30-21/h5-6,8,10,12-13,15,17-18H,7,9,11,23H2,1-4H3,(H,25,28)/t15-,17-,18?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[1-(1,3-benzothiazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70044265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).