ISG

N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide

Created:	2022-01-27
Last modified:	2024-09-27

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

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	5
Bond Count	67
Aromatic Bond Count	6

2D diagram of ISG

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Chemical Component Summary
Name	N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide
Systematic Name (OpenEye OEToolkits)	[(1~{R},2~{R})-2-phenylcyclopropyl]methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
Formula	C₂₄ H₃₃ N₃ O₅
Molecular Weight	443.536
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)CC(NC(=O)OCC1CC1c1ccccc1)C(=O)NC(CC1CCNC1=O)C=O
SMILES	CACTVS	3.385	CC(C)C[CH](NC(=O)OC[CH]1C[CH]1c2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)C=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)OCC2CC2c3ccccc3
Canonical SMILES	CACTVS	3.385	CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)OC[C@@H]2C[C@H]2c3ccccc3
InChI	InChI	1.03	InChI=1S/C24H33N3O5/c1-15(2)10-21(23(30)26-19(13-28)11-17-8-9-25-22(17)29)27-24(31)32-14-18-12-20(18)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t17-,18-,19-,20-,21-/m0/s1
InChIKey	InChI	1.03	HUKBDAJESLCQRJ-SXYSDOLCSA-N

Related Resource References

Resource Name	Reference
PubChem	163410435

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