IM0
Summary
| Name: | 4-[[3-(2-azanylethoxy)-2-oxidanyl-4-[[5-[[(2~{S})-2-[[4-[(6-oxidanylnaphthalen-2-yl)carbonylamino]phenyl]carbonylamino]-3-(1~{H}-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid |
| Formula: | C46 H40 N10 O12 |
| Formal charge: | 0 |
| Formula weight: | 924.87 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[3-(2-azanylethoxy)-2-oxidanyl-4-[[5-[[(2~{S})-2-[[4-[(6-oxidanylnaphthalen-2-yl)carbonylamino]phenyl]carbonylamino]-3-(1~{H}-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C46H40N10O12/c1-67-39-33(15-12-32(38(39)59)46(65)66)52-43(62)31-11-14-34(40(37(31)58)68-17-16-47)53-44(63)35-13-9-28(21-48-35)51-45(64)36(20-29-22-49-56-55-29)54-41(60)23-4-7-27(8-5-23)50-42(61)26-3-2-25-19-30(57)10-6-24(25)18-26/h2-15,18-19,21-22,36,57-59H,16-17,20,47H2,1H3,(H,50,61)(H,51,64)(H,52,62)(H,53,63)(H,54,60)(H,65,66)(H,49,55,56)/t36-/m0/s1 |
| InChIKey | InChI | 1.06 | CHHSPNIPEAAGBV-BHVANESWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](Cc4c[nH]nn4)NC(=O)c5ccc(NC(=O)c6ccc7cc(O)ccc7c6)cc5)cn3)c(OCCN)c2O)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[CH](Cc4c[nH]nn4)NC(=O)c5ccc(NC(=O)c6ccc7cc(O)ccc7c6)cc5)cn3)c(OCCN)c2O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1c(ccc(c1O)C(=O)O)NC(=O)c2ccc(c(c2O)OCCN)NC(=O)c3ccc(cn3)NC(=O)[C@H](Cc4c[nH]nn4)NC(=O)c5ccc(cc5)NC(=O)c6ccc7cc(ccc7c6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1c(ccc(c1O)C(=O)O)NC(=O)c2ccc(c(c2O)OCCN)NC(=O)c3ccc(cn3)NC(=O)C(Cc4c[nH]nn4)NC(=O)c5ccc(cc5)NC(=O)c6ccc7cc(ccc7c6)O |
