(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane

C156H141Cl5F2N36O26 — CID 167621582

IUPAC(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
SMILESC.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.Nc1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.O=C(O)[C@@H]1[C@H]2C[C@H]2c2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n21
InChIInChI=1S/C37H34ClFN8O6.C37H35ClN8O6.C36H34ClN7O9.C27H18ClFN8O2.C17H12ClN5O3.2CH4/c1-36(2,3)51-34(49)47(35(50)52-37(4,5)6)33-21-9-7-18(12-29(21)53-42-33)23-16-26(41-32(23)39)31-25-15-24(25)28-11-19(13-30(48)46(28)31)22-14-20(38)8-10-27(22)45-17-40-43-44-45;1-36(2,3)50-34(48)46(35(49)51-37(4,5)6)33-23-9-7-19(13-30(23)52-41-33)21-11-27(39-17-21)32-26-16-25(26)29-12-20(14-31(47)45(29)32)24-15-22(38)8-10-28(24)44-18-40-42-43-44;1-35(2,3)51-33(48)44(34(49)52-36(4,5)6)31-21-9-7-18(12-28(21)53-39-31)27(45)16-50-32(47)30-24-15-23(24)26-11-19(13-29(46)43(26)30)22-14-20(37)8-10-25(22)42-17-38-40-41-42;28-14-2-4-21(36-11-31-34-35-36)16(8-14)13-5-22-18-9-19(18)25(37(22)24(38)7-13)20-10-17(26(29)32-20)12-1-3-15-23(6-12)39-33-27(15)30;18-9-1-2-13(22-7-19-20-21-22)10(5-9)8-3-14-11-6-12(11)16(17(25)26)23(14)15(24)4-8;;/h7-14,17,24-25,31H,15-16H2,1-6H3;7-10,12-15,17-18,25-26,32H,11,16H2,1-6H3;7-14,17,23-24,30H,15-16H2,1-6H3;1-8,11,18-19,25H,9-10H2,(H2,30,33);1-5,7,11-12,16H,6H2,(H,25,26);2*1H4/t24-,25+,31+;25-,26+,32+;23-,24+,30+;18-,19+,25+;11-,12+,16+;;/m11111../s1
InChIKeyMNAXAUFHSDBZKN-JNNVVYPJSA-N
MW3151.33 g/mol
LogP29.22
Rot. Bonds24

About (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane

(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane (PubChem CID 167621582) has the molecular formula C156H141Cl5F2N36O26 and a molecular weight of 3151.33 g/mol. Its IUPAC name is (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane.

Molecular Properties

Compound Name(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
PubChem CID167621582
Molecular FormulaC156H141Cl5F2N36O26
Molecular Weight3151.33 g/mol
Exact Mass3146.92
IUPAC Name(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
SMILESC.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.Nc1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.O=C(O)[C@@H]1[C@H]2C[C@H]2c2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n21
InChIInChI=1S/C37H34ClFN8O6.C37H35ClN8O6.C36H34ClN7O9.C27H18ClFN8O2.C17H12ClN5O3.2CH4/c1-36(2,3)51-34(49)47(35(50)52-37(4,5)6)33-21-9-7-18(12-29(21)53-42-33)23-16-26(41-32(23)39)31-25-15-24(25)28-11-19(13-30(48)46(28)31)22-14-20(38)8-10-27(22)45-17-40-43-44-45;1-36(2,3)50-34(48)46(35(49)51-37(4,5)6)33-23-9-7-19(13-30(23)52-41-33)21-11-27(39-17-21)32-26-16-25(26)29-12-20(14-31(47)45(29)32)24-15-22(38)8-10-28(24)44-18-40-42-43-44;1-35(2,3)51-33(48)44(34(49)52-36(4,5)6)31-21-9-7-18(12-28(21)53-39-31)27(45)16-50-32(47)30-24-15-23(24)26-11-19(13-29(46)43(26)30)22-14-20(37)8-10-25(22)42-17-38-40-41-42;28-14-2-4-21(36-11-31-34-35-36)16(8-14)13-5-22-18-9-19(18)25(37(22)24(38)7-13)20-10-17(26(29)32-20)12-1-3-15-23(6-12)39-33-27(15)30;18-9-1-2-13(22-7-19-20-21-22)10(5-9)8-3-14-11-6-12(11)16(17(25)26)23(14)15(24)4-8;;/h7-14,17,24-25,31H,15-16H2,1-6H3;7-10,12-15,17-18,25-26,32H,11,16H2,1-6H3;7-14,17,23-24,30H,15-16H2,1-6H3;1-8,11,18-19,25H,9-10H2,(H2,30,33);1-5,7,11-12,16H,6H2,(H,25,26);2*1H4/t24-,25+,31+;25-,26+,32+;23-,24+,30+;18-,19+,25+;11-,12+,16+;;/m11111../s1
InChIKeyMNAXAUFHSDBZKN-JNNVVYPJSA-N
XLogP29.22
TPSA743.41 Ų
H-Bond Donors2
H-Bond Acceptors58
Rotatable Bonds24
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003151.33
LogP ≤ 529.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?
The IUPAC name of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane (CID 167621582) is (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane.
What is the SMILES notation for (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?
The canonical SMILES for (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane is C.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@H]4c4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.Nc1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.O=C(O)[C@@H]1[C@H]2C[C@H]2c2cc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n21.
What is the InChIKey of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?
The InChIKey is MNAXAUFHSDBZKN-JNNVVYPJSA-N. The full InChI is InChI=1S/C37H34ClFN8O6.C37H35ClN8O6.C36H34ClN7O9.C27H18ClFN8O2.C17H12ClN5O3.2CH4/c1-36(2,3)51-34(49)47(35(50)52-37(4,5)6)33-21-9-7-18(12-29(21)53-42-33)23-16-26(41-32(23)39)31-25-15-24(25)28-11-19(13-30(48)46(28)31)22-14-20(38)8-10-27(22)45-17-40-43-44-45;1-36(2,3)50-34(48)46(35(49)51-37(4,5)6)33-23-9-7-19(13-30(23)52-41-33)21-11-27(39-17-21)32-26-16-25(26)29-12-20(14-31(47)45(29)32)24-15-22(38)8-10-28(24)44-18-40-42-43-44;1-35(2,3)51-33(48)44(34(49)52-36(4,5)6)31-21-9-7-18(12-28(21)53-39-31)27(45)16-50-32(47)30-24-15-23(24)26-11-19(13-29(46)43(26)30)22-14-20(37)8-10-25(22)42-17-38-40-41-42;28-14-2-4-21(36-11-31-34-35-36)16(8-14)13-5-22-18-9-19(18)25(37(22)24(38)7-13)20-10-17(26(29)32-20)12-1-3-15-23(6-12)39-33-27(15)30;18-9-1-2-13(22-7-19-20-21-22)10(5-9)8-3-14-11-6-12(11)16(17(25)26)23(14)15(24)4-8;;/h7-14,17,24-25,31H,15-16H2,1-6H3;7-10,12-15,17-18,25-26,32H,11,16H2,1-6H3;7-14,17,23-24,30H,15-16H2,1-6H3;1-8,11,18-19,25H,9-10H2,(H2,30,33);1-5,7,11-12,16H,6H2,(H,25,26);2*1H4/t24-,25+,31+;25-,26+,32+;23-,24+,30+;18-,19+,25+;11-,12+,16+;;/m11111../s1.
What are the key properties of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?
(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane has a molecular weight of 3151.33 g/mol, XLogP of 29.22, 24 rotatable bonds, 2 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylic acid;[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2-benzoxazol-6-yl]-2-oxoethyl] (1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizine-2-carboxylate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane is sourced from PubChem (CID 167621582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).