X71
Summary
| Name: | tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| Formula: | C32 H41 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 547.751 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-3-oxidanylidene-2-(phenylmethyl)-3-(3-pyridin-3-ylpropylamino)propyl]sulfanyl-3-phenyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(c1ccccc1)C(C(=O)NCCCc2cnccc2)CSCC(NC(OC(C)(C)C)=O)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C32H41N3O3S/c1-32(2,3)38-31(37)35-29(21-26-14-8-5-9-15-26)24-39-23-28(20-25-12-6-4-7-13-25)30(36)34-19-11-17-27-16-10-18-33-22-27/h4-10,12-16,18,22,28-29H,11,17,19-21,23-24H2,1-3H3,(H,34,36)(H,35,37)/t28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | BNWPKAULGXNAGV-VMPREFPWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CSC[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CSC[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CSC[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCC(Cc2ccccc2)C(=O)NCCCc3cccnc3 |
