4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C28H37FN6O3S — CID 89377359

IUPAC4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCN1C(=O)[C@@H](CNc2ccc(C(=O)NCCN3CCCC3)cc2)SC1[C@H](N)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H37FN6O3S/c1-2-35-27(38)23(39-28(35)24(30)26(37)33-17-19-5-9-21(29)10-6-19)18-32-22-11-7-20(8-12-22)25(36)31-13-16-34-14-3-4-15-34/h5-12,23-24,28,32H,2-4,13-18,30H2,1H3,(H,31,36)(H,33,37)/t23-,24-,28?/m1/s1
InChIKeyMFGWFVXEUHGRNF-KDKXARBFSA-N
MW556.71 g/mol
LogP2.00
Rot. Bonds12

About 4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 89377359) has the molecular formula C28H37FN6O3S and a molecular weight of 556.71 g/mol. Its IUPAC name is 4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID89377359
Molecular FormulaC28H37FN6O3S
Molecular Weight556.71 g/mol
Exact Mass556.26
IUPAC Name4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCCN1C(=O)[C@@H](CNc2ccc(C(=O)NCCN3CCCC3)cc2)SC1[C@H](N)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H37FN6O3S/c1-2-35-27(38)23(39-28(35)24(30)26(37)33-17-19-5-9-21(29)10-6-19)18-32-22-11-7-20(8-12-22)25(36)31-13-16-34-14-3-4-15-34/h5-12,23-24,28,32H,2-4,13-18,30H2,1H3,(H,31,36)(H,33,37)/t23-,24-,28?/m1/s1
InChIKeyMFGWFVXEUHGRNF-KDKXARBFSA-N
XLogP2.00
TPSA119.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 89377359) is 4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is CCN1C(=O)[C@@H](CNc2ccc(C(=O)NCCN3CCCC3)cc2)SC1[C@H](N)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is MFGWFVXEUHGRNF-KDKXARBFSA-N. The full InChI is InChI=1S/C28H37FN6O3S/c1-2-35-27(38)23(39-28(35)24(30)26(37)33-17-19-5-9-21(29)10-6-19)18-32-22-11-7-20(8-12-22)25(36)31-13-16-34-14-3-4-15-34/h5-12,23-24,28,32H,2-4,13-18,30H2,1H3,(H,31,36)(H,33,37)/t23-,24-,28?/m1/s1.
What are the key properties of 4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 556.71 g/mol, XLogP of 2.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R)-2-[(1R)-1-amino-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 89377359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).