X6V
Summary
| Name: | tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
| Formula: | C33 H40 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 572.761 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(SCC(Cc2c1c(cccc1)nc2)NC(OC(C)(C)C)=O)(C(=O)NCCCc3cnccc3)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C33H40N4O3S/c1-33(2,3)40-32(39)37-27(20-26-22-36-29-16-8-7-15-28(26)29)23-41-30(19-24-11-5-4-6-12-24)31(38)35-18-10-14-25-13-9-17-34-21-25/h4-9,11-13,15-17,21-22,27,30,36H,10,14,18-20,23H2,1-3H3,(H,35,38)(H,37,39)/t27-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | UPIUQMILMIDZJI-BHBYDHKZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c[nH]c4ccccc34 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c[nH]c4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCCc4cccnc4 |
