R7D

N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide

Created:	2020-02-04
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	12

2D diagram of R7D

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Chemical Component Summary
Name	N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-[[(2~{R})-2-oxidanyl-2-[4-(trifluoromethyl)phenyl]ethanoyl]amino]-~{N}-(pyridin-2-ylmethyl)-3-sulfanyl-propanamide
Formula	C₁₈ H₁₈ F₃ N₃ O₃ S
Molecular Weight	413.414
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	SCC(C(NCc1ncccc1)=O)NC(C(c2ccc(cc2)C(F)(F)F)O)=O
SMILES	CACTVS	3.385	O[CH](C(=O)N[CH](CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)CNC(=O)C(CS)NC(=O)C(c2ccc(cc2)C(F)(F)F)O
Canonical SMILES	CACTVS	3.385	O[C@@H](C(=O)N[C@@H](CS)C(=O)NCc1ccccn1)c2ccc(cc2)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)CNC(=O)[C@H](CS)NC(=O)[C@@H](c2ccc(cc2)C(F)(F)F)O
InChI	InChI	1.03	InChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-4-11(5-7-12)15(25)17(27)24-14(10-28)16(26)23-9-13-3-1-2-8-22-13/h1-8,14-15,25,28H,9-10H2,(H,23,26)(H,24,27)/t14-,15+/m0/s1
InChIKey	InChI	1.03	MMSMEDXVHMERGZ-LSDHHAIUSA-N

Related Resource References

Resource Name	Reference
PubChem	146681419

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