Molecular Properties | |
SMILES: | CC(C)(C)OC(=O)Nc1ccc(-c2cccc(CC(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC3CC3)c2)[nH]c1=O |
MW: | 565.627 |
Fraction sp3: | 0.45 |
HBA: | 7 |
HBD: | 5 |
Rotatable Bonds: | 10 |
TPSA: | 175.56 |
cLogP: | 1.7901 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
carbamate, T-boc Protected
carbamate include di-substitued N
Ketone
Long aliphatic chain
Oxalyl
HUB-UNK-9845d277-7
0.798
HUB-UNK-9845d277-11
0.677
HUB-UNK-9845d277-6
0.675
HUB-UNK-9845d277-5
0.620
HUB-UNK-9845d277-9
0.547
HUB-UNK-9845d277-12
0.455
HUB-UNK-9845d277-10
0.359
YUN-WES-64c64eb2-5
0.333
YUN-WES-64c64eb2-2
0.315
YUN-WES-58b0dbae-7
0.315
HUB-UNK-9845d277-16
0.313
YUN-WES-58b0dbae-8
0.308
YUN-WES-64c64eb2-6
0.308
YUN-WES-58b0dbae-5
0.305
YUN-WES-64c64eb2-4
0.303
YUN-WES-58b0dbae-9
0.303
HUB-UNK-9845d277-4
0.300
YUN-WES-58b0dbae-6
0.299
YUN-WES-85ecc354-1
0.299
SIM-TAK-0ea87db9-1
0.297
DAV-SYG-f22c749d-9
0.295
JAN-GHE-86445305-2
0.295
OLE-CAR-5b17bec5-10
0.293
YUN-WES-64c64eb2-3
0.288
YUN-WES-58b0dbae-10
0.288
YUN-WES-58b0dbae-1
0.286
HUB-UNK-9845d277-1
0.286
HUB-UNK-9845d277-15
0.285
JOH-MSK-8ad0fd05-1
0.285
JIG-UNK-11bede03-3
0.282
JAN-GHE-f375bf5b-1
0.282
YUN-WES-58b0dbae-4
0.279
ALP-POS-c59291d4-7
0.279
JIA-UNI-9972d268-2
0.278
OLE-CAR-5b17bec5-9
0.275
JIG-UNK-11bede03-1
0.273
JIA-UNI-9972d268-1
0.271
DAV-SYG-f22c749d-7
0.270
NIC-UNK-21c5e845-3
0.270
YUN-WES-58b0dbae-3
0.267
OLE-CAR-5b17bec5-8
0.264
MAT-POS-0bc33984-1
0.263
NIC-UNK-21c5e845-1
0.262
NIC-UNK-21c5e845-2
0.262
JOH-MSK-46727e7b-1
0.254
JOO-IND-9269dfbd-2
0.252
MAK-UNK-f2409524-30
0.252
YUN-WES-64c64eb2-1
0.252
YUN-WES-58b0dbae-2
0.252
RAL-MED-2de63afb-1
0.250
DAV-SYG-f22c749d-12
0.248
MAT-POS-bfefc3ea-4
0.248
ADR-MCR-f276533c-1
0.244
DAV-SYG-f22c749d-6
0.244
MIC-UNK-42806bd5-1
0.243
ALP-POS-90e38439-2
0.243
MAT-POS-500ca5bf-2
0.243
DAV-SYG-f22c749d-4
0.239
JOO-IND-9269dfbd-1
0.239
BRU-LEF-c49414a7-1
0.238
RAL-THA-901e9a10-7
0.238
SAD-SAT-29425be4-8
0.237
NIC-UNK-21c5e845-4
0.236
MAR-LAB-ff9967db-1
0.234
EDJ-MED-e58735b6-4
0.234
MIC-UNK-4c7b8ba7-1
0.233
ALP-POS-8b8a49e1-8
0.233
JAS-UNI-326cae60-1
0.226
MAR-TRE-799db12b-51
0.225
ANT-OPE-6e66bf84-1
0.223
DAV-SYG-f22c749d-10
0.223
MAR-LAB-ff9967db-2
0.222
JIM-PRI-216d613d-1
0.221
MAT-POS-7ed7af85-1
0.221
MIC-UNK-d935700b-2
0.220
MAR-TRE-c8530538-63
0.220
ANT-OPE-6e66bf84-2
0.220
JUL-TUD-06b2044f-65
0.218
PRA-FNM-579d1514-1
0.216
TRY-UNI-69298daf-5
0.215
ALP-POS-0c2c77e1-1
0.213
JIN-POS-6dc588a4-6
0.213
MAT-POS-bb423b95-3
0.213
ANN-UNI-98d2bf15-5
0.213
MAT-POS-90fd5f68-8
0.212
SIM-SYN-a98e6a07-3
0.210
ALP-POS-8b8a49e1-5
0.210
MIC-UNK-42806bd5-2
0.210
ALP-POS-90e38439-3
0.210
MIC-UNK-fc94cdb5-1
0.210
MAR-TRE-f6f5f473-72
0.210
AGN-NEW-c7b24fe3-3
0.210
ALP-POS-95b75b4d-10
0.209
RAL-MED-2de63afb-11
0.208
AGN-NEW-c7b24fe3-2
0.208
ALP-POS-95b75b4d-9
0.208
MAR-TRE-c8530538-66
0.208
JOH-UNI-61f30276-4
0.208
RAL-THA-901e9a10-1
0.207
MAR-TRE-74c6519b-75
0.207