AVY
Summary
| Name: | (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| Synonyms: | bound form |
| Formula: | C31 H48 N4 O10 S |
| Formal charge: | 0 |
| Formula weight: | 668.799 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| OpenEye OEToolkits | 2.0.6 | (1~{R},2~{S})-2-[[(2~{S})-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethyl)piperidin-4-yl]oxycarbonylamino]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(CC1CCNC1=O)(C(S(O)(=O)=O)O)NC(C(CC(C)C)NC(=O)OC3(Cc2ccccc2)CCN(CC3)C(=O)OC(C)(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C31H48N4O10S/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43)/t22-,23-,24-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | PJEUBFINPIVQHS-IPVQETTRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)Cc3ccccc3 |
