A70
Summary
| Name: | N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hyd roxy-5-methylhexyl]-L-norleucinamide |
| Synonyms: | A70450 |
| Formula: | C42 H70 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 739.042 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,4S,5S)-5-{[(2S)-2-{(3R)-3-benzyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-oxopiperazin-1-yl}hexanoyl]amino}-N-butyl-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanamide |
| OpenEye OEToolkits | 1.5.0 | (2S,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(3R)-4-(4-methylpiperazin-1-yl)carbonyl-2-oxo-3-(phenylmethyl)piperazin-1-yl]hexanoyl]amino]-2-propan-2-yl-hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N1CCN(C)CC1)N3C(C(=O)N(C(C(=O)NC(CC2CCCCC2)C(O)CC(C(=O)NCCCC)C(C)C)CCCC)CC3)Cc4ccccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N2CCN([C@H](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)C(C)C |
| SMILES | CACTVS | 3.341 | CCCCNC(=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CCCC)N2CCN([CH](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCCC)O)N2CCN([C@@H](C2=O)Cc3ccccc3)C(=O)N4CCN(CC4)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(C(=O)NC(CC1CCCCC1)C(CC(C(C)C)C(=O)NCCCC)O)N2CCN(C(C2=O)Cc3ccccc3)C(=O)N4CCN(CC4)C |
| InChI | InChI | 1.03 | InChI=1S/C42H70N6O5/c1-6-8-20-36(40(51)44-35(28-32-16-12-10-13-17-32)38(49)30-34(31(3)4)39(50)43-21-9-7-2)47-26-27-48(42(53)46-24-22-45(5)23-25-46)37(41(47)52)29-33-18-14-11-15-19-33/h11,14-15,18-19,31-32,34-38,49H,6-10,12-13,16-17,20-30H2,1-5H3,(H,43,50)(H,44,51)/t34-,35-,36-,37+,38-/m0/s1 |
| InChIKey | InChI | 1.03 | NGCGSAFHWCZMPV-AKHKZFQHSA-N |
