About (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;[2-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3H-isoindol-5-yl]-2-oxoethyl] (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylate;tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylic acid
(2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;[2-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3H-isoindol-5-yl]-2-oxoethyl] (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylate;tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylic acid (PubChem CID 167607465) has the molecular formula C118H98Cl8N28O19
and a molecular weight of 2495.88 g/mol. Its IUPAC name is (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;[2-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3H-isoindol-5-yl]-2-oxoethyl] (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylate;tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylic acid.
Frequently Asked Questions
What is the IUPAC name of (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;[2-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3H-isoindol-5-yl]-2-oxoethyl] (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylate;tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylic acid?
The IUPAC name of (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;[2-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3H-isoindol-5-yl]-2-oxoethyl] (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylate;tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylic acid (CID 167607465) is (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;[2-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3H-isoindol-5-yl]-2-oxoethyl] (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylate;tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylic acid.
What is the SMILES notation for (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;[2-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3H-isoindol-5-yl]-2-oxoethyl] (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylate;tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylic acid?
The canonical SMILES for (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;[2-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3H-isoindol-5-yl]-2-oxoethyl] (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylate;tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NCc2cc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@H]4c4nc(-c5cc(Cl)ccc5-n5cc(Cl)nn5)cc(=O)n43)ccc21.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.Nc1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.O=C(O)[C@@H]1[C@H]2C[C@H]2c2nc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc(=O)n21.
What is the InChIKey of (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;[2-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3H-isoindol-5-yl]-2-oxoethyl] (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylate;tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylic acid?
The InChIKey is KOQZBYFOKJZFLV-BCRIPCQESA-N. The full InChI is InChI=1S/C37H34Cl2N8O6.C37H35Cl2N7O8.C27H18Cl2N8O2.C17H11Cl2N5O3/c1-36(2,3)51-34(49)47(35(50)52-37(4,5)6)33-21-9-7-18(12-28(21)53-43-33)19-11-26(40-16-19)31-22-14-23(22)32-41-25(15-30(48)46(31)32)24-13-20(38)8-10-27(24)45-17-29(39)42-44-45;1-36(2,3)53-34(50)46(35(51)54-37(4,5)6)31-21-9-7-18(11-19(21)15-40-31)27(47)17-52-33(49)30-22-13-23(22)32-41-25(14-29(48)45(30)32)24-12-20(38)8-10-26(24)44-16-28(39)42-43-44;28-14-2-4-21(36-11-23(29)33-35-36)18(7-14)19-9-24(38)37-25(16-8-17(16)27(37)32-19)20-5-13(10-31-20)12-1-3-15-22(6-12)39-34-26(15)30;18-7-1-2-12(23-6-13(19)21-22-23)10(3-7)11-5-14(25)24-15(17(26)27)8-4-9(8)16(24)20-11/h7-10,12-13,15-17,22-23,31H,11,14H2,1-6H3;7-12,14,16,22-23,30H,13,15,17H2,1-6H3;1-4,6-7,9-11,16-17,25H,5,8H2,(H2,30,34);1-3,5-6,8-9,15H,4H2,(H,26,27)/t22-,23+,31-;22-,23+,30-;16-,17+,25-;8-,9+,15-/m0000/s1.
What are the key properties of (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;[2-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3H-isoindol-5-yl]-2-oxoethyl] (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylate;tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylic acid?
(2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;[2-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3H-isoindol-5-yl]-2-oxoethyl] (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylate;tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylic acid has a molecular weight of 2495.88 g/mol, XLogP of 22.08, 18 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;[2-[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3H-isoindol-5-yl]-2-oxoethyl] (2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylate;tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-diene-5-carboxylic acid is sourced from PubChem (CID 167607465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).