(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

C19H25N5O2S — CID 170582543

IUPAC(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
SMILESCC(C)C(C(=O)N1CCCC1c1nc2ccccc2s1)N(N)/C=C(\N)C=O
InChIInChI=1S/C19H25N5O2S/c1-12(2)17(24(21)10-13(20)11-25)19(26)23-9-5-7-15(23)18-22-14-6-3-4-8-16(14)27-18/h3-4,6,8,10-12,15,17H,5,7,9,20-21H2,1-2H3/b13-10-
InChIKeyONSFMQOVSGZMRD-RAXLEYEMSA-N
MW387.51 g/mol
LogP2.16
Rot. Bonds6

About (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

(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 (PubChem CID 170582543) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170582543
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name(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
SMILESCC(C)C(C(=O)N1CCCC1c1nc2ccccc2s1)N(N)/C=C(\N)C=O
InChIInChI=1S/C19H25N5O2S/c1-12(2)17(24(21)10-13(20)11-25)19(26)23-9-5-7-15(23)18-22-14-6-3-4-8-16(14)27-18/h3-4,6,8,10-12,15,17H,5,7,9,20-21H2,1-2H3/b13-10-
InChIKeyONSFMQOVSGZMRD-RAXLEYEMSA-N
XLogP2.16
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
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
N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87680112
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
(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
(Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde
CID 170582554

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(C(=O)N1CCCC1c1nc2ccccc2s1)N(N)/C=C(\N)C=O.
What is the InChIKey of (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?
The InChIKey is ONSFMQOVSGZMRD-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-12(2)17(24(21)10-13(20)11-25)19(26)23-9-5-7-15(23)18-22-14-6-3-4-8-16(14)27-18/h3-4,6,8,10-12,15,17H,5,7,9,20-21H2,1-2H3/b13-10-.
What are the key properties of (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?
(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 has a molecular weight of 387.51 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170582543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).