83F

tert-butyl-N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate

Created:	2021-10-04
Last modified:	2024-09-27

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1 entries where 83F is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	5
Bond Count	74
Aromatic Bond Count	0

2D diagram of 83F

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Chemical Component Summary
Name	tert-butyl-N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate
Synonyms	tert-butyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)	~{tert}-butyl ~{N}-[(2~{S})-3-methyl-1-[(2~{S},4~{S})-4-methyl-2-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]carbamate
Formula	C₂₃ H₄₀ N₄ O₆
Molecular Weight	468.587
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)N1C[CH](C)C[CH]1C(=O)N[CH](CO)C[CH]2CCNC2=O
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(N(C1)C(=O)C(C(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CC2CCNC2=O)CO
Canonical SMILES	CACTVS	3.385	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@H]1C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO
InChI	InChI	1.06	InChI=1S/C23H40N4O6/c1-13(2)18(26-22(32)33-23(4,5)6)21(31)27-11-14(3)9-17(27)20(30)25-16(12-28)10-15-7-8-24-19(15)29/h13-18,28H,7-12H2,1-6H3,(H,24,29)(H,25,30)(H,26,32)/t14-,15-,16-,17-,18-/m0/s1
InChIKey	InChI	1.06	CUINDADQQONHSA-ATIWLJMLSA-N

Related Resource References

Resource Name	Reference
PubChem	168011298

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.