A1CHJ

(1R,2S,3S,6R,7S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-[(2S)-4,4,4-trifluoro-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3-carboxamide (non-preferred name)

Created:	2025-06-26
Last modified:	2026-05-06

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4 entries where A1CHJ is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	8
Bond Count	74
Aromatic Bond Count	0

2D diagram of A1CHJ

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Chemical Component Summary
Name	(1R,2S,3S,6R,7S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-[(2S)-4,4,4-trifluoro-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3-carboxamide (non-preferred name)
Systematic Name (OpenEye OEToolkits)	(1~{R},2~{S},3~{S},6~{R},7~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-4-[(2~{S})-4,4,4-tris(fluoranyl)-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3-carboxamide
Formula	C₂₅ H₃₁ F₆ N₅ O₄
Molecular Weight	579.535
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)C(=O)NC(C(=O)N1CC2C3CC(C=C3)C2C1C(=O)NC(C=N)CC1CCNC1=O)C(C)(C)C(F)(F)F
SMILES	CACTVS	3.385	CC(C)([CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]3C[CH](C=C3)[CH]2[CH]1C(=O)N[CH](C[CH]4CCNC4=O)C=N)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C(C(=O)N1CC2C3CC(C2C1C(=O)NC(CC4CCNC4=O)C=N)C=C3)NC(=O)C(F)(F)F)C(F)(F)F
Canonical SMILES	CACTVS	3.385	CC(C)([C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@H]3C[C@H](C=C3)[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3[C@@H]4C[C@H]([C@H]3CN2C(=O)[C@H](C(C)(C)C(F)(F)F)NC(=O)C(F)(F)F)C=C4
InChI	InChI	1.06	InChI=1S/C25H31F6N5O4/c1-23(2,25(29,30)31)18(35-22(40)24(26,27)28)21(39)36-10-15-11-3-4-12(7-11)16(15)17(36)20(38)34-14(9-32)8-13-5-6-33-19(13)37/h3-4,9,11-18,32H,5-8,10H2,1-2H3,(H,33,37)(H,34,38)(H,35,40)/b32-9-/t11-,12+,13+,14+,15-,16+,17+,18-/m1/s1
InChIKey	InChI	1.06	ODRPHVQWTFKPEC-AVIHEAEBSA-N

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