8H3
(1R,2S,5S)-N-{(2S,3R)-4-(butylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Created: | 2021-09-16 |
Last modified: | 2024-09-27 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 97 |
Chiral Atom Count | 7 |
Bond Count | 99 |
Aromatic Bond Count | 0 |
Chemical Component Summary | |
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Name | (1R,2S,5S)-N-{(2S,3R)-4-(butylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
Systematic Name (OpenEye OEToolkits) | (1~{R},2~{S},5~{S})-~{N}-[(2~{S},3~{R})-4-(butylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
Formula | C31 H54 N6 O6 |
Molecular Weight | 606.797 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)NCCCC)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C |
SMILES | CACTVS | 3.385 | CCCCNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCNC(=O)C(C(CC1CCNC1=O)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)O |
Canonical SMILES | CACTVS | 3.385 | CCCCNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCCCNC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)O |
InChI | InChI | 1.03 | InChI=1S/C31H54N6O6/c1-10-11-13-32-26(41)22(38)19(15-17-12-14-33-24(17)39)34-25(40)21-20-18(31(20,8)9)16-37(21)27(42)23(29(2,3)4)35-28(43)36-30(5,6)7/h17-23,38H,10-16H2,1-9H3,(H,32,41)(H,33,39)(H,34,40)(H2,35,36,43)/t17-,18-,19-,20-,21-,22+,23+/m0/s1 |
InChIKey | InChI | 1.03 | CYAFTCDKLGXDCI-BLTUZGSGSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 164575877 |