UAC
Summary
| Name: | (2S)-2-[[(2S)-2-[(6-chloranyl-1H-indol-3-yl)methyl-[(2S)-2-[[(2S)-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-N-(3,3-dimethylbutyl)-N-[(2S)-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide |
| Formula: | C45 H65 Cl N8 O6 |
| Formal charge: | 0 |
| Formula weight: | 849.501 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-[(6-chloranyl-1~{H}-indol-3-yl)methyl-[(2~{S})-2-[[(2~{S})-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-~{N}-(3,3-dimethylbutyl)-~{N}-[(2~{S})-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C45H65ClN8O6/c1-29(43(59)52(22-19-45(7,8)9)33(5)42(58)51-23-20-47-21-24-51)49(10)41(57)32(4)54(28-36-26-48-39-25-37(46)17-18-38(36)39)44(60)30(2)50(11)40(56)31(3)53(34(6)55)27-35-15-13-12-14-16-35/h12-18,25-26,29-33,47-48H,19-24,27-28H2,1-11H3/t29-,30-,31-,32-,33-/m0/s1 |
| InChIKey | InChI | 1.06 | GPZUKWJTFXMPJR-ZTTXAYQISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N(C)C(=O)[C@H](C)N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc3ccccc3)C(C)=O)C(=O)N(CCC(C)(C)C)[C@@H](C)C(=O)N4CCNCC4 |
| SMILES | CACTVS | 3.385 | C[CH](N(C)C(=O)[CH](C)N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[CH](C)N(C)C(=O)[CH](C)N(Cc3ccccc3)C(C)=O)C(=O)N(CCC(C)(C)C)[CH](C)C(=O)N4CCNCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N1CCNCC1)N(CCC(C)(C)C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc2c[nH]c3c2ccc(c3)Cl)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc4ccccc4)C(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)N1CCNCC1)N(CCC(C)(C)C)C(=O)C(C)N(C)C(=O)C(C)N(Cc2c[nH]c3c2ccc(c3)Cl)C(=O)C(C)N(C)C(=O)C(C)N(Cc4ccccc4)C(=O)C |
