WYR

N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide

Created: 2023-10-17
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count93
Chiral Atom Count5
Bond Count95
Aromatic Bond Count12
2D diagram of WYR
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Chemical Component Summary

NameN-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide
SynonymsGSK3487016A
Systematic Name (OpenEye OEToolkits)(phenylmethyl) ~{N}-[(2~{S})-3-(4-fluorophenyl)-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate
FormulaC34 H46 F N5 O7
Molecular Weight655.757
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC(C)C
SMILESCACTVS3.385CC(C)C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NC(C)C
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC(C)C)O)NC(=O)C(Cc2ccc(cc2)F)NC(=O)OCc3ccccc3
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NC(C)C)O)NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)OCc3ccccc3
InChIInChI1.06 InChI=1S/C34H46FN5O7/c1-20(2)16-27(31(43)38-26(18-24-14-15-36-30(24)42)29(41)33(45)37-21(3)4)39-32(44)28(17-22-10-12-25(35)13-11-22)40-34(46)47-19-23-8-6-5-7-9-23/h5-13,20-21,24,26-29,41H,14-19H2,1-4H3,(H,36,42)(H,37,45)(H,38,43)(H,39,44)(H,40,46)/t24-,26-,27-,28-,29+/m0/s1
InChIKeyInChI1.06 BQVFQZWCCRSJJV-MZCDCCSRSA-N