4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide

C33H47N7O4S — CID 173499117

IUPAC4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESC#CCNC(=O)C(N)/C(C)=c1\s/c(=C(\C)CNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)c(=O)n1CC
InChIInChI=1S/C33H47N7O4S/c1-8-14-35-29(42)26(34)22(4)31-40(9-2)30(43)27(45-31)21(3)20-37-23-12-13-24(25(19-23)38-32(44)33(5,6)7)28(41)36-15-18-39-16-10-11-17-39/h1,12-13,19,26,37H,9-11,14-18,20,34H2,2-7H3,(H,35,42)(H,36,41)(H,38,44)/b27-21+,31-22-
InChIKeyODDZDAGVKJIRFY-PGSSVNTJSA-N
MW637.85 g/mol
LogP1.27
Rot. Bonds12

About 4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 173499117) has the molecular formula C33H47N7O4S and a molecular weight of 637.85 g/mol. Its IUPAC name is 4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID173499117
Molecular FormulaC33H47N7O4S
Molecular Weight637.85 g/mol
Exact Mass637.34
IUPAC Name4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESC#CCNC(=O)C(N)/C(C)=c1\s/c(=C(\C)CNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)c(=O)n1CC
InChIInChI=1S/C33H47N7O4S/c1-8-14-35-29(42)26(34)22(4)31-40(9-2)30(43)27(45-31)21(3)20-37-23-12-13-24(25(19-23)38-32(44)33(5,6)7)28(41)36-15-18-39-16-10-11-17-39/h1,12-13,19,26,37H,9-11,14-18,20,34H2,2-7H3,(H,35,42)(H,36,41)(H,38,44)/b27-21+,31-22-
InChIKeyODDZDAGVKJIRFY-PGSSVNTJSA-N
XLogP1.27
TPSA150.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.85
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide with MolForge

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Related Compounds

4-[2-[2-[2-cyano-3-oxo-3-(prop-2-ynylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58796411
acetylene;2-cyano-N-ethylacetamide;3,5-diethyl-2-methylidene-1,3-thiazolidine;2-(2,2-dimethylpropanoylamino)-4-(methylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 143042510
(2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
CID 58813013
ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58813050
2-(2,2-dimethylpropanoylamino)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448601
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119885629
1-ethyl-4-hydroxy-2-oxo-N-(3-piperidin-1-ylpropyl)quinoline-3-carboxamide
CID 54683762
2-(2-oxopropyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 123586173
N-(2-piperidin-1-ylethyl)-2-(propylamino)benzamide
CID 62175413
3-bromo-4-ethyl-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42856701
2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 81282265
2-amino-N-[2-(azepan-1-yl)ethyl]-2-methylpentanamide
CID 61240400

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 173499117) is 4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is C#CCNC(=O)C(N)/C(C)=c1\s/c(=C(\C)CNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)c(=O)n1CC.
What is the InChIKey of 4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is ODDZDAGVKJIRFY-PGSSVNTJSA-N. The full InChI is InChI=1S/C33H47N7O4S/c1-8-14-35-29(42)26(34)22(4)31-40(9-2)30(43)27(45-31)21(3)20-37-23-12-13-24(25(19-23)38-32(44)33(5,6)7)28(41)36-15-18-39-16-10-11-17-39/h1,12-13,19,26,37H,9-11,14-18,20,34H2,2-7H3,(H,35,42)(H,36,41)(H,38,44)/b27-21+,31-22-.
What are the key properties of 4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 637.85 g/mol, XLogP of 1.27, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-2-[(2Z)-2-[3-amino-4-oxo-4-(prop-2-ynylamino)butan-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]propyl]amino]-2-(2,2-dimethylpropanoylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 173499117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).