DJ1
Summary
| Name: | tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate |
| Formula: | C30 H41 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 551.743 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-2-(cyclopentylamino)-3-oxidanylidene-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-(1~{H}-indol-3-yl)propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C4(NC(C(=O)NCc1cccnc1)CSCC(Cc2cnc3c2cccc3)NC(=O)OC(C)(C)C)CCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C30H41N5O3S/c1-30(2,3)38-29(37)35-24(15-22-18-32-26-13-7-6-12-25(22)26)19-39-20-27(34-23-10-4-5-11-23)28(36)33-17-21-9-8-14-31-16-21/h6-9,12-14,16,18,23-24,27,32,34H,4-5,10-11,15,17,19-20H2,1-3H3,(H,33,36)(H,35,37)/t24-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | AQDOXNFDADPPBW-IGKIAQTJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CSC[C@@H](C(=O)NCc3cccnc3)NC4CCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc3)NC4CCCC4 |
