IUPAC name
methyl N-[(2S)-1-[(2S)-2-{4-[(9S)-5-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl}-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0²,
SMILES
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
Compound class
;
Therapeutic area
Common name
Elbasvir
IUPAC name
methyl N-[(2S)-1-[(2S)-2-{4-[(9S)-5-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl}-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0²,
SMILES
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC(=CN1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(=C3)C3=CNC(=N3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1
INCHI
InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1
FORMULA
C49H55N9O7
Common name
Elbasvir
IUPAC name
methyl N-[(2S)-1-[(2S)-2-{4-[(9S)-5-{2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl}-9-phenyl-8-oxa-10-azatetracyclo[8.7.0.0²,
Molecular weight
882.017
clogP
5.834
clogS
-9.456
HBond Acceptor
9
HBond Donor
4
Total Polar Surface Area
188.8
Number of Rings
9
Rotatable Bond
15
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00002 | pyrrolidine-1-carbaldehyde |
|
C(=O)N1CCCC1 | 0.0041 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00011 | imidazole |
|
[nH]1ccnc1 | 0.0175 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00692 | methyl carbamate |
|
O(C(=O)N)C | 0.0117 |
| FDBF01131 | methyl N-methylcarbamate |
|
O(C(=O)NC)C | 0.0048 |
| FDBF03989 | methyl N-isobutylcarbamate |
|
CC(C)CNC(=O)OC | 0.0017 |
| FDBF04190 | (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbaldehyde |
|
c1c[nH]c(n1)C2CCCN2C=O | 0.0007 |
| FDBF04193 | 3-methyl-1-pyrrolidin-1-yl-butan-1-one |
|
C(C(C)C)C(=O)N1CCCC1 | 0.0010 |
| FDBF04486 | 6H-indolo[1,2-c][1,3]benzoxazine |
|
C1Oc2c(cccc2)-c3n1c4c(c3)cccc4 | 0.0003 |
