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

C32H45N7O4S — CID 58796411

IUPAC4-[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
SMILESC#CCNC(=O)C(C#N)CC1SC(CCNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)C(=O)N1CC
InChIInChI=1S/C32H45N7O4S/c1-6-13-35-28(40)22(21-33)19-27-39(7-2)30(42)26(44-27)12-14-34-23-10-11-24(25(20-23)37-31(43)32(3,4)5)29(41)36-15-18-38-16-8-9-17-38/h1,10-11,20,22,26-27,34H,7-9,12-19H2,2-5H3,(H,35,40)(H,36,41)(H,37,43)
InChIKeyUUSCFXNEFOECNL-UHFFFAOYSA-N
MW623.82 g/mol
LogP2.87
Rot. Bonds14

About 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

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 (PubChem CID 58796411) has the molecular formula C32H45N7O4S and a molecular weight of 623.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID58796411
Molecular FormulaC32H45N7O4S
Molecular Weight623.82 g/mol
Exact Mass623.33
IUPAC Name4-[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
SMILESC#CCNC(=O)C(C#N)CC1SC(CCNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)C(=O)N1CC
InChIInChI=1S/C32H45N7O4S/c1-6-13-35-28(40)22(21-33)19-27-39(7-2)30(42)26(44-27)12-14-34-23-10-11-24(25(20-23)37-31(43)32(3,4)5)29(41)36-15-18-38-16-8-9-17-38/h1,10-11,20,22,26-27,34H,7-9,12-19H2,2-5H3,(H,35,40)(H,36,41)(H,37,43)
InChIKeyUUSCFXNEFOECNL-UHFFFAOYSA-N
XLogP2.87
TPSA146.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.82
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCNC(=O)C(C#N)CC1SC(CCNc2ccc(C(=O)NCCN3CCCC3)c(NC(=O)C(C)(C)C)c2)C(=O)N1CC.
What is the InChIKey of 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?
The InChIKey is UUSCFXNEFOECNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O4S/c1-6-13-35-28(40)22(21-33)19-27-39(7-2)30(42)26(44-27)12-14-34-23-10-11-24(25(20-23)37-31(43)32(3,4)5)29(41)36-15-18-38-16-8-9-17-38/h1,10-11,20,22,26-27,34H,7-9,12-19H2,2-5H3,(H,35,40)(H,36,41)(H,37,43).
What are the key properties of 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?
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 has a molecular weight of 623.82 g/mol, XLogP of 2.87, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58796411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).