(Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one

C22H31N5O2S — CID 170424045

IUPAC(Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C(N)=C/N(N)C(C(=O)N1CCCC1c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C22H31N5O2S/c1-13(2)19(27(24)12-15(23)20(28)14(3)4)22(29)26-11-7-9-17(26)21-25-16-8-5-6-10-18(16)30-21/h5-6,8,10,12-14,17,19H,7,9,11,23-24H2,1-4H3/b15-12-
InChIKeyXLIWHZBZABYVMA-QINSGFPZSA-N
MW429.59 g/mol
LogP3.19
Rot. Bonds7

About (Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one

(Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one (PubChem CID 170424045) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is (Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one
PubChem CID170424045
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name(Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)/C(N)=C/N(N)C(C(=O)N1CCCC1c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C22H31N5O2S/c1-13(2)19(27(24)12-15(23)20(28)14(3)4)22(29)26-11-7-9-17(26)21-25-16-8-5-6-10-18(16)30-21/h5-6,8,10,12-14,17,19H,7,9,11,23-24H2,1-4H3/b15-12-
InChIKeyXLIWHZBZABYVMA-QINSGFPZSA-N
XLogP3.19
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-amino-3-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]prop-2-enal
CID 170582543
(Z)-3-amino-4-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclopropylidene-3-methylbutan-2-yl]amino]but-3-en-2-one;uranium
CID 170582515
(Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole
CID 170582523
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol
CID 170582577
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 124839142
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 38609029
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 78769051

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one?
The IUPAC name of (Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one (CID 170424045) is (Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one.
What is the SMILES notation for (Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one?
The canonical SMILES for (Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one is CC(C)C(=O)/C(N)=C/N(N)C(C(=O)N1CCCC1c1nc2ccccc2s1)C(C)C.
What is the InChIKey of (Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one?
The InChIKey is XLIWHZBZABYVMA-QINSGFPZSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-13(2)19(27(24)12-15(23)20(28)14(3)4)22(29)26-11-7-9-17(26)21-25-16-8-5-6-10-18(16)30-21/h5-6,8,10,12-14,17,19H,7,9,11,23-24H2,1-4H3/b15-12-.
What are the key properties of (Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one?
(Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one has a molecular weight of 429.59 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one is sourced from PubChem (CID 170424045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).