UA9
Summary
| Name: | [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate |
| Formula: | C40 H56 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 704.895 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H56N4O7/c1-26(2)21-31(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-28(5)19-20-36(45)44-32(34(50-8)25-37(44)46)23-29-15-11-9-12-16-29/h9-18,25-28,31-33,35H,19-24H2,1-8H3,(H,41,47)(H,42,48)/t28-,31-,32-,33-,35-/m0/s1 |
| InChIKey | InChI | 1.06 | WESAHNJMKCXPAC-WEHFJZMFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1=CC(=O)N([C@H]1Cc2ccccc2)C(=O)CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc3ccccc3)N(C)C |
| SMILES | CACTVS | 3.385 | COC1=CC(=O)N([CH]1Cc2ccccc2)C(=O)CC[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)OC(=O)[CH](Cc3ccccc3)N(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CCC(=O)N1[C@H](C(=CC1=O)OC)Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc3ccccc3)N(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(C)CCC(=O)N1C(C(=CC1=O)OC)Cc2ccccc2)NC(=O)C(CC(C)C)OC(=O)C(Cc3ccccc3)N(C)C |
