Molecular Properties | |
SMILES: | CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |
MW: | 572.703 |
Fraction sp3: | 0.57 |
HBA: | 7 |
HBD: | 4 |
Rotatable Bonds: | 15 |
TPSA: | 151.93 |
cLogP: | 2.5986 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Activated double bonds (2)
Filter44_michael_acceptor2
carbamate, CBZ Protected
carbamate include di-substitued N
aliphatic ester, not lactones
Ester
Long aliphatic chain
vinyl michael acceptor1
Dipeptide
OLE-CAR-5b17bec5-9
0.810
JOH-MSK-8ad0fd05-1
0.588
PRA-FNM-579d1514-1
0.515
OLE-CAR-5b17bec5-10
0.504
JOH-MSK-46727e7b-1
0.500
SIM-TAK-0ea87db9-1
0.484
MAT-POS-bfefc3ea-2
0.427
NIC-UNK-21c5e845-3
0.381
MAR-LAB-ff9967db-2
0.379
MAT-POS-bfefc3ea-3
0.376
YUN-WES-58b0dbae-1
0.357
YUN-WES-64c64eb2-2
0.356
YUN-WES-58b0dbae-7
0.356
NIC-UNK-21c5e845-4
0.355
FAR-UNI-124f5ee8-1
0.354
YUN-WES-58b0dbae-2
0.350
YUN-WES-64c64eb2-1
0.350
NIC-UNK-21c5e845-2
0.348
YUN-WES-58b0dbae-8
0.348
YUN-WES-64c64eb2-6
0.348
JAN-GHE-86445305-2
0.343
YUN-WES-58b0dbae-4
0.343
JIM-PRI-216d613d-1
0.341
NIC-UNK-21c5e845-1
0.338
YUN-WES-64c64eb2-5
0.336
YUN-WES-58b0dbae-9
0.331
YUN-WES-64c64eb2-4
0.331
YUN-WES-58b0dbae-3
0.331
YUN-WES-58b0dbae-6
0.329
YUN-WES-85ecc354-1
0.329
MAR-LAB-ff9967db-1
0.328
ALP-POS-c59291d4-7
0.328
YUN-WES-58b0dbae-5
0.324
FAR-UNI-a04c1544-1
0.315
ANG-FNM-f7a22fbe-1
0.305
JAN-GHE-f375bf5b-1
0.301
MAD-FNM-699002a3-1
0.284
JUS-UNI-57125a42-1
0.281
AAR-POS-fca48359-12
0.281
FAR-UNI-9a76d7b5-1
0.281
DAV-SYG-f22c749d-9
0.279
YUN-WES-58b0dbae-10
0.272
YUN-WES-64c64eb2-3
0.272
DAV-SYG-f22c749d-7
0.271
SHA-THE-408e7524-8
0.270
JIA-UNI-9972d268-2
0.269
BAR-COM-4e090d3a-19
0.269
DAV-SYG-f22c749d-6
0.268
ALE-UNK-fca05062-2
0.268
HUB-UNK-9845d277-8
0.264
DAV-SYG-f22c749d-10
0.264
HUB-UNK-9845d277-11
0.261
UNK-CYC-68f84b31-75
0.260
HUB-UNK-9845d277-6
0.257
DAV-SYG-f22c749d-12
0.256
YIA-UNI-f2fa0570-1
0.255
HUB-UNK-9845d277-12
0.255
JIA-UNI-9972d268-1
0.252
PAU-UNI-6d15a9f5-5
0.250
HUB-UNK-9845d277-5
0.248
HUB-UNK-9845d277-7
0.248
HUB-UNK-9845d277-9
0.247
PAU-UNI-6d15a9f5-7
0.247
JAN-GHE-86445305-1
0.243
VAL-ASS-c8151e3f-1
0.242
DRA-CSI-47e38074-4
0.241
PAU-UNI-6d15a9f5-6
0.241
MAK-UNK-f983951f-5
0.240
PRA-UNK-95a569ae-1
0.240
DAV-SYG-f22c749d-4
0.239
HUB-UNK-9845d277-10
0.239
VAL-UNK-82caa8e7-1
0.238
PAU-UNI-6d15a9f5-4
0.237
ABH-HOE-1cbf6cd9-4
0.236
YIA-UNI-71f25a82-2
0.230
VAL-ASS-db6a4353-1
0.230
RUT-UNI-630c5802-19
0.229
JUL-TUD-06b2044f-65
0.227
MAT-POS-b5746674-130
0.227
LAU-FAC-e2c8b4ad-1
0.225
JOO-IND-9269dfbd-2
0.225
RUT-UNI-630c5802-22
0.224
PEI-IMP-3d837503-1
0.222
DAV-IMP-59dd6621-7
0.222
AAR-POS-fca48359-3
0.219
DAV-UNI-bdcebb58-1
0.219
UNK-CYC-68f84b31-70
0.218
JAN-GHE-86445305-3
0.217
HOL-KAN-ea6b8412-1
0.217
ALE-UNK-fca05062-1
0.216
NIC-BIO-f814dd3d-1
0.215
MAR-SOS-82e3a7c7-11
0.213
MAR-TRE-f6f5f473-80
0.213
MAR-SOS-c7881798-1
0.213
SAL-INS-68b48d12-4
0.213
SAL-INS-68b48d12-3
0.213
ALP-POS-88a7a97e-44
0.212
SHA-THE-408e7524-9
0.212
BOW-UNK-ca7e31b7-1
0.212
STE-KUL-d79e3d6a-5
0.212