(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid

C176H198N24O55S8 — CID 158743971

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
SMILESC[C@@H](O)[C@@H](C(=O)N1C[C@@H](SC2=C(OC=O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)Nc1cccc(C(=O)O)c1)[C@@H]1N=C(C(=O)O)C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@@H]1C.C[C@@H](O)[C@@H](C(=O)N1C[C@@H](SC2=C(OC=O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)Nc1cccc(C(=O)O)c1)[C@@H]1NC(C(=O)O)=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@@H]1C.C[C@@H](O)[C@@H](OC=O)[C@H]1[C@@H](C)C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)=C(C(=O)O)N1C(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)c1.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)N5C[C@@H](SC6=C(C(=O)O)N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)C[C@H]5C(=O)Nc5cccc(C(=O)O)c5)c4)C3)[C@H](C)[C@H]12
InChIInChI=1S/3C44H50N6O14S2.C44H48N6O13S2/c2*1-18-32(48-33(44(62)63)35(18)65-26-13-28(45-15-26)37(54)46-24-9-5-7-22(11-24)42(58)59)30(20(3)52)39(56)49-16-27(14-29(49)38(55)47-25-10-6-8-23(12-25)43(60)61)66-36-19(2)34-31(21(4)53)40(57)50(34)41(36)64-17-51;1-18-31-30(20(3)52)41(57)49(31)33(43(60)61)36(18)65-26-13-28(45-15-26)38(54)47-24-9-5-7-22(11-24)40(56)50-32(35(21(4)53)64-17-51)19(2)37(34(50)44(62)63)66-27-14-29(46-16-27)39(55)48-25-10-6-8-23(12-25)42(58)59;1-17-31-29(19(3)51)40(56)49(31)33(43(60)61)35(17)64-25-13-27(45-15-25)37(53)46-23-9-5-7-21(11-23)39(55)48-16-26(14-28(48)38(54)47-24-10-6-8-22(12-24)42(58)59)65-36-18(2)32-30(20(4)52)41(57)50(32)34(36)44(62)63/h5-12,17-21,26-32,34,45,48,52-53H,13-16H2,1-4H3,(H,46,54)(H,47,55)(H,58,59)(H,60,61)(H,62,63);5-12,17-21,26-32,34-35,45,52-53H,13-16H2,1-4H3,(H,46,54)(H,47,55)(H,58,59)(H,60,61)(H,62,63);5-12,17-21,26-32,35,45-46,52-53H,13-16H2,1-4H3,(H,47,54)(H,48,55)(H,58,59)(H,60,61)(H,62,63);5-12,17-20,25-32,45,51-52H,13-16H2,1-4H3,(H,46,53)(H,47,54)(H,58,59)(H,60,61)(H,62,63)/t18-,19-,20-,21-,26+,27+,28+,29+,30-,31-,32-,34-;18-,19-,20-,21-,26+,27+,28+,29+,30-,31-,32-,34-,35?;18-,19-,20-,21-,26+,27+,28+,29+,30-,31-,32-,35-;17-,18-,19-,20-,25+,26+,27+,28+,29-,30-,31-,32-/m1111/s1
InChIKeyIMQOFTWVIDVGMG-NOGLWIIYSA-N
MW3786.17 g/mol
LogP7.63
Rot. Bonds65

About (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid

(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid (PubChem CID 158743971) has the molecular formula C176H198N24O55S8 and a molecular weight of 3786.17 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
PubChem CID158743971
Molecular FormulaC176H198N24O55S8
Molecular Weight3786.17 g/mol
Exact Mass3783.12
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
SMILESC[C@@H](O)[C@@H](C(=O)N1C[C@@H](SC2=C(OC=O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)Nc1cccc(C(=O)O)c1)[C@@H]1N=C(C(=O)O)C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@@H]1C.C[C@@H](O)[C@@H](C(=O)N1C[C@@H](SC2=C(OC=O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)Nc1cccc(C(=O)O)c1)[C@@H]1NC(C(=O)O)=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@@H]1C.C[C@@H](O)[C@@H](OC=O)[C@H]1[C@@H](C)C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)=C(C(=O)O)N1C(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)c1.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)N5C[C@@H](SC6=C(C(=O)O)N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)C[C@H]5C(=O)Nc5cccc(C(=O)O)c5)c4)C3)[C@H](C)[C@H]12
InChIInChI=1S/3C44H50N6O14S2.C44H48N6O13S2/c2*1-18-32(48-33(44(62)63)35(18)65-26-13-28(45-15-26)37(54)46-24-9-5-7-22(11-24)42(58)59)30(20(3)52)39(56)49-16-27(14-29(49)38(55)47-25-10-6-8-23(12-25)43(60)61)66-36-19(2)34-31(21(4)53)40(57)50(34)41(36)64-17-51;1-18-31-30(20(3)52)41(57)49(31)33(43(60)61)36(18)65-26-13-28(45-15-26)38(54)47-24-9-5-7-22(11-24)40(56)50-32(35(21(4)53)64-17-51)19(2)37(34(50)44(62)63)66-27-14-29(46-16-27)39(55)48-25-10-6-8-23(12-25)42(58)59;1-17-31-29(19(3)51)40(56)49(31)33(43(60)61)35(17)64-25-13-27(45-15-25)37(53)46-23-9-5-7-21(11-23)39(55)48-16-26(14-28(48)38(54)47-24-10-6-8-22(12-24)42(58)59)65-36-18(2)32-30(20(4)52)41(57)50(32)34(36)44(62)63/h5-12,17-21,26-32,34,45,48,52-53H,13-16H2,1-4H3,(H,46,54)(H,47,55)(H,58,59)(H,60,61)(H,62,63);5-12,17-21,26-32,34-35,45,52-53H,13-16H2,1-4H3,(H,46,54)(H,47,55)(H,58,59)(H,60,61)(H,62,63);5-12,17-21,26-32,35,45-46,52-53H,13-16H2,1-4H3,(H,47,54)(H,48,55)(H,58,59)(H,60,61)(H,62,63);5-12,17-20,25-32,45,51-52H,13-16H2,1-4H3,(H,46,53)(H,47,54)(H,58,59)(H,60,61)(H,62,63)/t18-,19-,20-,21-,26+,27+,28+,29+,30-,31-,32-,34-;18-,19-,20-,21-,26+,27+,28+,29+,30-,31-,32-,34-,35?;18-,19-,20-,21-,26+,27+,28+,29+,30-,31-,32-,35-;17-,18-,19-,20-,25+,26+,27+,28+,29-,30-,31-,32-/m1111/s1
InChIKeyIMQOFTWVIDVGMG-NOGLWIIYSA-N
XLogP7.63
TPSA1188.47 Ų
H-Bond Donors34
H-Bond Acceptors58
Rotatable Bonds65
Heavy Atoms263
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003786.17
LogP ≤ 57.63
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1058

Analyze (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[[3-[1-carboxy-1-[5-carboxy-4-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 139600575
(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58344477
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 118224144
sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride
CID 174762759
3-[(5S)-1-carboxy-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59032344
4-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59936907
3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-propan-2-yloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 118716855
3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-2-phosphanyloxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-phosphanyloxycarbonylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 90155790
3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 159375590
3-[[(2S,4S)-4-[[(4R,5S,6S)-2-(carboxymethylcarbamoyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 170455232
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062776
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062794

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid (CID 158743971) is (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid is C[C@@H](O)[C@@H](C(=O)N1C[C@@H](SC2=C(OC=O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)Nc1cccc(C(=O)O)c1)[C@@H]1N=C(C(=O)O)C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@@H]1C.C[C@@H](O)[C@@H](C(=O)N1C[C@@H](SC2=C(OC=O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)Nc1cccc(C(=O)O)c1)[C@@H]1NC(C(=O)O)=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)[C@@H]1C.C[C@@H](O)[C@@H](OC=O)[C@H]1[C@@H](C)C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)=C(C(=O)O)N1C(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)c1.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)N5C[C@@H](SC6=C(C(=O)O)N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)C[C@H]5C(=O)Nc5cccc(C(=O)O)c5)c4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid?
The InChIKey is IMQOFTWVIDVGMG-NOGLWIIYSA-N. The full InChI is InChI=1S/3C44H50N6O14S2.C44H48N6O13S2/c2*1-18-32(48-33(44(62)63)35(18)65-26-13-28(45-15-26)37(54)46-24-9-5-7-22(11-24)42(58)59)30(20(3)52)39(56)49-16-27(14-29(49)38(55)47-25-10-6-8-23(12-25)43(60)61)66-36-19(2)34-31(21(4)53)40(57)50(34)41(36)64-17-51;1-18-31-30(20(3)52)41(57)49(31)33(43(60)61)36(18)65-26-13-28(45-15-26)38(54)47-24-9-5-7-22(11-24)40(56)50-32(35(21(4)53)64-17-51)19(2)37(34(50)44(62)63)66-27-14-29(46-16-27)39(55)48-25-10-6-8-23(12-25)42(58)59;1-17-31-29(19(3)51)40(56)49(31)33(43(60)61)35(17)64-25-13-27(45-15-25)37(53)46-23-9-5-7-21(11-23)39(55)48-16-26(14-28(48)38(54)47-24-10-6-8-22(12-24)42(58)59)65-36-18(2)32-30(20(4)52)41(57)50(32)34(36)44(62)63/h5-12,17-21,26-32,34,45,48,52-53H,13-16H2,1-4H3,(H,46,54)(H,47,55)(H,58,59)(H,60,61)(H,62,63);5-12,17-21,26-32,34-35,45,52-53H,13-16H2,1-4H3,(H,46,54)(H,47,55)(H,58,59)(H,60,61)(H,62,63);5-12,17-21,26-32,35,45-46,52-53H,13-16H2,1-4H3,(H,47,54)(H,48,55)(H,58,59)(H,60,61)(H,62,63);5-12,17-20,25-32,45,51-52H,13-16H2,1-4H3,(H,46,53)(H,47,54)(H,58,59)(H,60,61)(H,62,63)/t18-,19-,20-,21-,26+,27+,28+,29+,30-,31-,32-,34-;18-,19-,20-,21-,26+,27+,28+,29+,30-,31-,32-,34-,35?;18-,19-,20-,21-,26+,27+,28+,29+,30-,31-,32-,35-;17-,18-,19-,20-,25+,26+,27+,28+,29-,30-,31-,32-/m1111/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid?
(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid has a molecular weight of 3786.17 g/mol, XLogP of 7.63, 65 rotatable bonds, 34 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2R,3R)-5-carboxy-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-2-[(1S,2R)-1-formyloxy-2-hydroxypropyl]-3-methyl-2,3-dihydropyrrole-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[(3-carboxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid;(2S,3R)-2-[(2S,3R)-1-[(2S,4S)-2-[(3-carboxyphenyl)carbamoyl]-4-[[(4R,5S,6S)-2-formyloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 158743971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).