IUPAC name
methyl N-[(2S)-1-[(2S)-2-({4-[(2S,5S)-1-(4-tert-butylphenyl)-5-{4-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-amido]phenyl}pyrrolidin-2-yl]phenyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1
Compound class
Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use;
Therapeutic area
For use in combination with paritaprevir, ritonavir and dasabuvir for the treatment of HCV genotype 1, and with paritaprevir and ritonavir for the treatment of HCV genotype 4.
Common name
Ombitasvir
IUPAC name
methyl N-[(2S)-1-[(2S)-2-({4-[(2S,5S)-1-(4-tert-butylphenyl)-5-{4-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-amido]phenyl}pyrrolidin-2-yl]phenyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1
INCHI
InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1
FORMULA
C50H67N7O8
Common name
Ombitasvir
IUPAC name
methyl N-[(2S)-1-[(2S)-2-({4-[(2S,5S)-1-(4-tert-butylphenyl)-5-{4-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-amido]phenyl}pyrrolidin-2-yl]phenyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular weight
894.109
clogP
5.227
clogS
-8.381
HBond Acceptor
9
HBond Donor
4
Total Polar Surface Area
178.72
Number of Rings
6
Rotatable Bond
18
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00002 | pyrrolidine-1-carbaldehyde |
|
C(=O)N1CCCC1 | 0.0041 |
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| 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 |
| FDBF04193 | 3-methyl-1-pyrrolidin-1-yl-butan-1-one |
|
C(C(C)C)C(=O)N1CCCC1 | 0.0010 |
| FDBF04390 | N-[4-[(2S)-pyrrolidin-2-yl]phenyl]formamide |
|
c1(ccc(cc1)C2NCCC2)NC=O | 0.0003 |
| FDBF04391 | (2S)-1-formyl-N-phenyl-pyrrolidine-2-carboxamide |
|
C1(N(CCC1)C=O)C(=O)Nc2ccccc2 | 0.0003 |
