D7M
Summary
| Name: | tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate |
| Formula: | C21 H34 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 422.585 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate |
| OpenEye OEToolkits | 2.0.6 | ~{tert}-butyl ~{N}-[2-[(2~{R})-2-(cyclopentylamino)-3-oxidanylidene-3-(pyridin-3-ylmethylamino)propyl]sulfanylethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(NCc1cccnc1)(C(CSCCNC(OC(C)(C)C)=O)NC2CCCC2)=O |
| InChI | InChI | 1.03 | InChI=1S/C21H34N4O3S/c1-21(2,3)28-20(27)23-11-12-29-15-18(25-17-8-4-5-9-17)19(26)24-14-16-7-6-10-22-13-16/h6-7,10,13,17-18,25H,4-5,8-9,11-12,14-15H2,1-3H3,(H,23,27)(H,24,26)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | KBEZAWKDMPYHEN-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)NCCSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)NCCSC[CH](NC1CCCC1)C(=O)NCc2cccnc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)NCCSC[C@@H](C(=O)NCc1cccnc1)NC2CCCC2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)NCCSCC(C(=O)NCc1cccnc1)NC2CCCC2 |
