U6Y
Summary
| Name: | benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate |
| Formula: | C29 H41 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 571.665 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(3~{S})-1-[(2~{S})-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-5-oxidanylidene-pyrrolidin-3-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC1CC1)N1CC(CC1=O)NC(=O)OCc1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C29H41N5O7/c1-17(2)12-23(34-15-21(14-24(34)35)32-29(40)41-16-18-6-4-3-5-7-18)27(38)33-22(13-19-10-11-30-26(19)37)25(36)28(39)31-20-8-9-20/h3-7,17,19-23,25,36H,8-16H2,1-2H3,(H,30,37)(H,31,39)(H,32,40)(H,33,38)/t19-,21-,22-,23-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | CJHGCZGBAUVONS-TVLDRFKXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N1C[C@H](CC1=O)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC4CC4 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N1C[CH](CC1=O)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NC2CC2)O)N3C[C@H](CC3=O)NC(=O)OCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)O)N3CC(CC3=O)NC(=O)OCc4ccccc4 |
