A1ADS

N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide

Created:	2024-01-25
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	89
Chiral Atom Count	5
Bond Count	92
Aromatic Bond Count	12

2D diagram of A1ADS

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Chemical Component Summary
Name	N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide
Systematic Name (OpenEye OEToolkits)	(phenylmethyl) ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{R})-1-[(3~{S})-2-oxidanylideneoxolan-3-yl]-3-[(2~{S})-oxolan-2-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate
Formula	C₃₄ H₄₄ F N₃ O₇
Molecular Weight	625.727
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)CC1CCOC1=O
SMILES	CACTVS	3.385	CC(C)C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCCO3)C[CH]4CCOC4=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)NC(CC1CCOC1=O)CC2CCCO2)NC(=O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4
Canonical SMILES	CACTVS	3.385	CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCCO3)C[C@H]4CCOC4=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)C[C@@H](C(=O)N[C@H](C[C@H]1CCOC1=O)C[C@@H]2CCCO2)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=O)OCc4ccccc4
InChI	InChI	1.06	InChI=1S/C34H44FN3O7/c1-22(2)17-29(31(39)36-27(20-28-9-6-15-43-28)19-25-14-16-44-33(25)41)37-32(40)30(18-23-10-12-26(35)13-11-23)38-34(42)45-21-24-7-4-3-5-8-24/h3-5,7-8,10-13,22,25,27-30H,6,9,14-21H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)/t25-,27-,28+,29+,30+/m1/s1
InChIKey	InChI	1.06	KTLVPXDSLURVFT-WJBPYKOESA-N

Related Resource References

Resource Name	Reference
PubChem	170459239

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