3FS

N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide

Created:	2014-08-11
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	2
Bond Count	46
Aromatic Bond Count	6

2D diagram of 3FS

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Chemical Component Summary
Name	N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide
Systematic Name (OpenEye OEToolkits)	(2S,3R)-N-[2-(2-azanylideneethylamino)-2-oxidanylidene-ethyl]-2-[2-[3,5-bis(chloranyl)phenyl]ethanoylamino]-3-oxidanyl-butanamide
Formula	C₁₆ H₂₀ Cl₂ N₄ O₄
Molecular Weight	403.26
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1)CC(=O)NC(C(=O)NCC(=O)NCC=[N@H])C(O)C
SMILES	CACTVS	3.385	C[CH](O)[CH](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N
SMILES	OpenEye OEToolkits	1.7.6	CC(C(C(=O)NCC(=O)NCC=N)NC(=O)Cc1cc(cc(c1)Cl)Cl)O
Canonical SMILES	CACTVS	3.385	C[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C\CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)Cc1cc(cc(c1)Cl)Cl
InChI	InChI	1.03	InChI=1S/C16H20Cl2N4O4/c1-9(23)15(16(26)21-8-14(25)20-3-2-19)22-13(24)6-10-4-11(17)7-12(18)5-10/h2,4-5,7,9,15,19,23H,3,6,8H2,1H3,(H,20,25)(H,21,26)(H,22,24)/b19-2-/t9-,15+/m1/s1
InChIKey	InChI	1.03	MDMRSQQSLSAMBM-QMIWAGOPSA-N

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