ombitasvir + paritaprevir + ritonavir

Synopsis, Chemistry

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Also known as: Ombitasvir & paritaprevir & ritonavir, Ombitasvir + paritaprevir + ritonavir, Ombitasvir / paritaprevir / ritonavir, Ombitasvir and paritaprevir and ritonavir, Ombitasvir mixture with paritaprevir and ritonavir, S900007110

Molecular Formula

C₁₂₇H₁₅₈N₂₀O₂₀S₃

Molecular Weight

2380.9 g/mol

InChI Key

AKWYQCOPWKTDIP-SRFJDUAHSA-N

1 2D Structure

Ombitasvir / paritaprevir / ritonavir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-3-hydroxy-5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C50H67N7O8.C40H43N7O7S.C37H48N6O5S2/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;1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37;1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63);5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51);6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/b;11-5-;/t38-,39-,40-,41-,42-,43-;25-,26-,32+,34+,40-;28-,31-,32?,33?/m010/s1

2.1.3 InChI Key

AKWYQCOPWKTDIP-SRFJDUAHSA-N

2.1.4 Canonical SMILES

CC1=CN=C(C=N1)C(=O)NC2CCCCCC=CC3CC3(NC(=O)C4CC(CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8.CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O.CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)C3CCC(N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

2.1.5 Isomeric SMILES

CC1=CN=C(C=N1)C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8.CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)CC([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O.CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC2=CC=C(C=C2)[C@@H]3CC[C@H](N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ombitasvir & Paritaprevir & Ritonavir

2. Ombitasvir + Paritaprevir + Ritonavir

3. Ombitasvir / Paritaprevir / Ritonavir

4. Ombitasvir And Paritaprevir And Ritonavir

5. Ombitasvir Mixture With Paritaprevir And Ritonavir

6. S900007110

2.3 Create Date

2015-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₂₇H₁₅₈N₂₀O₂₀S₃
Molecular Weight	2380.9 g/mol
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	28
Rotatable Bond Count	41
Exact Mass	2380.11569587 g/mol
Monoisotopic Mass	2379.11234103 g/mol
Topological Polar Surface Area	579 Å²
Heavy Atom Count	170
Formal Charge	0
Complexity	4190
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3