A1ALW

N-{(2R)-1-amino-3-[(2R,3S)-2-hydroxypyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-fluoropyridin-3-yl)benzoyl]-L-leucinamide

Created:	2024-04-10
Last modified:	2025-04-16

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1 entries where A1ALW is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	4
Bond Count	70
Aromatic Bond Count	12

2D diagram of A1ALW

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Chemical Component Summary
Name	N-{(2R)-1-amino-3-[(2R,3S)-2-hydroxypyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-fluoropyridin-3-yl)benzoyl]-L-leucinamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S})-1-[[(2~{S})-1-azanyl-3-[(2~{R},3~{S})-2-oxidanylpyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-(6-fluoranylpyridin-3-yl)benzamide
Formula	C₂₅ H₃₄ F N₅ O₃
Molecular Weight	471.568
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1)c1ccc(F)nc1)CN
SMILES	CACTVS	3.385	CC(C)C[CH](NC(=O)c1ccc(cc1)c2ccc(F)nc2)C(=O)N[CH](CN)C[CH]3CCN[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1O)CN)NC(=O)c2ccc(cc2)c3ccc(nc3)F
Canonical SMILES	CACTVS	3.385	CC(C)C[C@H](NC(=O)c1ccc(cc1)c2ccc(F)nc2)C(=O)N[C@@H](CN)C[C@@H]3CCN[C@@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCN[C@@H]1O)CN)NC(=O)c2ccc(cc2)c3ccc(nc3)F
InChI	InChI	1.06	InChI=1S/C25H34FN5O3/c1-15(2)11-21(25(34)30-20(13-27)12-18-9-10-28-23(18)32)31-24(33)17-5-3-16(4-6-17)19-7-8-22(26)29-14-19/h3-8,14-15,18,20-21,23,28,32H,9-13,27H2,1-2H3,(H,30,34)(H,31,33)/t18-,20+,21-,23+/m0/s1
InChIKey	InChI	1.06	AGFPLVUVLJRIIL-DEXHYYOUSA-N

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