QDV
tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
| Created: | 2019-10-17 |
| Last modified: | 2020-02-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 78 |
| Chiral Atom Count | 2 |
| Bond Count | 81 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
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| Name | tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate |
| Systematic Name (OpenEye OEToolkits) | ~{tert}-butyl ~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-[(2~{R})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-propan-2-yl]carbamate |
| Formula | C32 H38 N4 O3 S |
| Molecular Weight | 558.734 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(NC(OC(C)(C)C)=O)Cc1cnc2ccccc12)SC(C(=O)NCCc3cccnc3)Cc4ccccc4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc4 |
| Canonical SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCc4cccnc4 |
| InChI | InChI | 1.03 | InChI=1S/C32H38N4O3S/c1-32(2,3)39-31(38)36-26(19-25-21-35-28-14-8-7-13-27(25)28)22-40-29(18-23-10-5-4-6-11-23)30(37)34-17-15-24-12-9-16-33-20-24/h4-14,16,20-21,26,29,35H,15,17-19,22H2,1-3H3,(H,34,37)(H,36,38)/t26-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | DCMGBSFQWSUWCW-LITSAYRRSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 145865311 |
