WF5
(1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Created: | 2022-09-06 |
Last modified: | 2024-09-27 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 74 |
Chiral Atom Count | 4 |
Bond Count | 75 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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Name | (1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
Systematic Name (OpenEye OEToolkits) | (1~{S},2~{S})-2-[[(2~{S})-2-[[2-(4-chloranylphenoxy)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
Formula | C24 H36 Cl N3 O9 S |
Molecular Weight | 578.075 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(Cl)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O |
SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OCC(C)(C)Oc1ccc(Cl)cc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc(cc2)Cl |
Canonical SMILES | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OCC(C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)Oc2ccc(cc2)Cl |
InChI | InChI | 1.06 | InChI=1S/C24H36ClN3O9S/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22-/m0/s1 |
InChIKey | InChI | 1.06 | JMICFZXJVQQEHE-BCSOYYNPSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 164889312 |