A1B0M
Summary
| Name: | methyl N-{[2-({(3Z,5R,8R)-5-[(1H-indol-3-yl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl}amino)-2-oxoethyl]carbamoyl}-L-valinate |
| Formula: | C28 H38 N6 O6 |
| Formal charge: | 0 |
| Formula weight: | 554.638 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl N-{[2-({(3Z,5R,8R)-5-[(1H-indol-3-yl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl}amino)-2-oxoethyl]carbamoyl}-L-valinate |
| OpenEye OEToolkits | 3.1.0.0 | methyl (2~{S})-2-[[2-[[(5~{R},8~{R})-5-(1~{H}-indol-3-ylmethyl)-2,7-bis(oxidanylidene)-1,6-diazacyclododec-3-en-8-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-methyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC)C(NC(=O)NCC(=O)NC1CCCCNC(=O)C=CC(Cc2c[NH]c3ccccc32)NC1=O)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C28H38N6O6/c1-17(2)25(27(38)40-3)34-28(39)31-16-24(36)33-22-10-6-7-13-29-23(35)12-11-19(32-26(22)37)14-18-15-30-21-9-5-4-8-20(18)21/h4-5,8-9,11-12,15,17,19,22,25,30H,6-7,10,13-14,16H2,1-3H3,(H,29,35)(H,32,37)(H,33,36)(H2,31,34,39)/t19-,22+,25-/m0/s1 |
| InChIKey | InChI | 1.06 | DAWUTQBEWBJPFI-SWHJIRTISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H](NC(=O)NCC(=O)N[C@@H]1CCCCNC(=O)\C=C/[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](NC(=O)NCC(=O)N[CH]1CCCCNC(=O)C=C[CH](Cc2c[nH]c3ccccc23)NC1=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@@H](C(=O)OC)NC(=O)NCC(=O)N[C@@H]1CCCCNC(=O)C=C[C@H](NC1=O)Cc2c[nH]c3c2cccc3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C(C(=O)OC)NC(=O)NCC(=O)NC1CCCCNC(=O)C=CC(NC1=O)Cc2c[nH]c3c2cccc3 |
