PRD_002255
Summary
Name: | N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide |
Formula: | C31 H38 N4 O4 |
Fomular weight: | 530.658 |
Component type: | peptide-like |
Polymer sequences: | HCI, 7CC, ALA, 7CD |
Non-polymer components: | |
BIRD class: | Inhibitor |
Represented as: | single molecule |
Program | Version | Name |
ACDLabs | 12.01 | N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide |
OpenEye OEToolkits | 2.0.6 | (2~{S})-~{N}',~{N}'-diethyl-~{N}-[(2~{S})-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(=O)(CCc1ccccc1)NC(C(=O)NC(C)C(=O)NCc2c3c(ccc2)cccc3)CC(=O)N(CC)CC |
InChI | InChI | 1.06 | InChI=1S/C31H38N4O4/c1-4-35(5-2)29(37)20-27(34-28(36)19-18-23-12-7-6-8-13-23)31(39)33-22(3)30(38)32-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,22,27H,4-5,18-21H2,1-3H3,(H,32,38)(H,33,39)(H,34,36)/t22-,27-/m0/s1 |
InChIKey | InChI | 1.06 | PVYXXOWWWHYLGR-CUNXSJBXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23 |
SMILES | CACTVS | 3.385 | CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2cccc3ccccc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)C(=O)CC(C(=O)NC(C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3 |