5N0
Summary
| Name: | 3-({3-[(3-{[4-({4-[(4-{[4-({(2R)-2-amino-4-[(1-methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)amino]-1H-imidazole-2-carbonyl}amino)-1H-pyrrole-2-carbonyl]amino}-1H-pyrrole-2-carbonyl)amino]butanoyl}amino)-1-methyl-1H-imidazole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carbonyl)amino]-1-methyl-1H-pyrrole-2-carbonyl}amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}propyl)(methyl)amino]propyl}carbamoyl)benzoic acid |
| Formula: | C64 H75 N23 O12 |
| Formal charge: | 0 |
| Formula weight: | 1358.427 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-({3-[(3-{[4-({4-[(4-{[4-({(2R)-2-amino-4-[(1-methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)amino]-1H-imidazole-2-carbonyl}amino)-1H-pyrrole-2-carbonyl]amino}-1H-pyrrole-2-carbonyl)amino]butanoyl}amino)-1-methyl-1H-imidazole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carbonyl)amino]-1-methyl-1H-pyrrole-2-carbonyl}amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}propyl)(methyl)amino]propyl}carbamoyl)benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azanyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propyl-methyl-amino]propylcarbamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cccc(c1)C(=O)NCCCN(C)CCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1nc(NC(=O)C(N)CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C |
| InChI | InChI | 1.03 | InChI=1S/C64H75N23O12/c1-79(20-11-16-67-54(88)36-13-10-14-37(23-36)64(98)99)21-12-17-68-56(90)44-24-38(29-81(44)3)70-58(92)46-26-40(31-83(46)5)72-60(94)48-28-41(32-85(48)7)73-62(96)52-75-49(34-86(52)8)77-55(89)43(65)15-18-69-57(91)45-25-39(30-82(45)4)71-59(93)47-27-42(33-84(47)6)74-63(97)53-76-50(35-87(53)9)78-61(95)51-66-19-22-80(51)2/h10,13-14,19,22-35,43H,11-12,15-18,20-21,65H2,1-9H3,(H,67,88)(H,68,90)(H,69,91)(H,70,92)(H,71,93)(H,72,94)(H,73,96)(H,74,97)(H,77,89)(H,78,95)(H,98,99)/t43-/m1/s1 |
| InChIKey | InChI | 1.03 | WKPGYYXGKHNOLO-VZUYHUTRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CCCNC(=O)c1cccc(c1)C(O)=O)CCCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C |
| SMILES | CACTVS | 3.385 | CN(CCCNC(=O)c1cccc(c1)C(O)=O)CCCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)[CH](N)CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1ccnc1C(=O)Nc2cn(c(n2)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCC[C@H](C(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCCN(C)CCCNC(=O)c9cccc(c9)C(=O)O)C)N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1ccnc1C(=O)Nc2cn(c(n2)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(C(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCCN(C)CCCNC(=O)c9cccc(c9)C(=O)O)C)N)C |
