Y4V
Summary
Name: | (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
Formula: | C25 H41 N3 O8 S |
Formal charge: | 0 |
Formula weight: | 543.673 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methoxy}carbonyl)-L-leucinamide |
OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S})-2-[[(2~{S})-2-(1-adamantylmethoxycarbonylamino)-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(NC(C(NC(CC1C(=O)NCC1)CO)=O)CC(C)C)(=O)OCC24CC3CC(CC(C2)C3)C4 |
InChI | InChI | 1.03 | InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,16+,17-,18-,19-,20-,23+,25-/m0/s1 |
InChIKey | InChI | 1.03 | AFONNBAHWVWJGI-CLEZYGTASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O |
SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O |
SMILES_CANONICAL | 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)OCC23CC4CC(C2)CC(C4)C3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC23CC4CC(C2)CC(C4)C3 |