Y3R

ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate

Created:	2023-11-17
Last modified:	2024-09-27

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1 entries where Y3R is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	1
Bond Count	70
Aromatic Bond Count	17

2D diagram of Y3R

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Chemical Component Summary
Name	ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate
Systematic Name (OpenEye OEToolkits)	ethyl 4-oxidanylidene-4-[2-[3-[2-[[(1~{R})-1-(3-thiophen-3-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]butanoate
Formula	C₂₈ H₃₁ N₃ O₅ S
Molecular Weight	521.628
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc(c1)c1ccsc1
SMILES	CACTVS	3.385	CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[CH](C)c2cccc(c2)c3cscc3
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c2cccc(c2)c3ccsc3
Canonical SMILES	CACTVS	3.385	CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c2cccc(c2)c3cscc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c2cccc(c2)c3ccsc3
InChI	InChI	1.06	InChI=1S/C28H31N3O5S/c1-3-36-27(34)14-13-26(33)31-30-25(32)12-11-20-7-4-5-10-24(20)28(35)29-19(2)21-8-6-9-22(17-21)23-15-16-37-18-23/h4-10,15-19H,3,11-14H2,1-2H3,(H,29,35)(H,30,32)(H,31,33)
InChIKey	InChI	1.06	VCEOCCSGIGLDNU-UHFFFAOYSA-N

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