8MI
Summary
| Name: | N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE |
| Formula: | C25 H35 N6 O4 |
| Formal charge: | 1 |
| Formula weight: | 483.583 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | amino{[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]amino}methaniminium |
| OpenEye OEToolkits | 2.0.7 | [azanyl-[[(4~{S})-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-phenyl-butanoyl]amino]-5-phenylazanyl-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccccc1)C(CCCNC(=[NH2+])N)NC(=O)C(CCc1ccccc1)NC(C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1 |
| InChIKey | InChI | 1.03 | HDGWGGCPTVXRNA-QMMLZNLJSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](N[CH](CCc1ccccc1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](C(=O)O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)Nc2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)O)NC(CCc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)Nc2ccccc2 |
