7VW

N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide

Created:	2021-08-23
Last modified:	2024-09-27

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1 entries where 7VW is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	89
Chiral Atom Count	5
Bond Count	90
Aromatic Bond Count	6

2D diagram of 7VW

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Chemical Component Summary
Name	N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
Systematic Name (OpenEye OEToolkits)	(phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-4,4-dimethyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]carbamate
Formula	C₃₀ H₄₈ N₄ O₇
Molecular Weight	576.725
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO
SMILES	CACTVS	3.385	C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2)OC(C)(C)C
Canonical SMILES	CACTVS	3.385	C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]([C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2)OC(C)(C)C
InChI	InChI	1.03	InChI=1S/C30H48N4O7/c1-19(41-30(5,6)7)24(34-28(39)40-18-20-11-9-8-10-12-20)27(38)33-23(16-29(2,3)4)26(37)32-22(17-35)15-21-13-14-31-25(21)36/h8-12,19,21-24,35H,13-18H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t19-,21+,22+,23+,24+/m1/s1
InChIKey	InChI	1.03	ZOTWBRVEQJNMNW-FFYZIMEISA-N

Related Resource References

Resource Name	Reference
PubChem	164575863

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