tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride

C115H113ClN14Na4O40PS4- — CID 157297475

IUPACtetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[C@@H](C(=O)Nc4cccc(C(=O)[O-])c4)N(C(=O)[O-])C3)[C@H](C)[C@H]12.O=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)C[NH2+]2)c1.[Cl-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C29H28N4O10S.C29H25N2O11P.C23H25N3O9S.C22H25N3O7S.C12H14N2O3S.ClH.4Na/c1-13-22-21(14(2)34)26(36)32(22)23(29(40)43-28(39)15-6-8-18(9-7-15)33(41)42)24(13)44-19-11-20(30-12-19)25(35)31-17-5-3-4-16(10-17)27(37)38;1-17-24-23(18(2)32)27(33)30(24)25(29(35)39-28(34)19-13-15-20(16-14-19)31(36)37)26(17)42-43(38,40-21-9-5-3-6-10-21)41-22-11-7-4-8-12-22;1-9-16-15(10(2)27)20(29)26(16)17(22(32)33)18(9)36-13-7-14(25(8-13)23(34)35)19(28)24-12-5-3-4-11(6-12)21(30)31;1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17;;;;;/h3-10,13-14,19-22,30,34H,11-12H2,1-2H3,(H,31,35)(H,37,38);3-18,23-24,32H,1-2H3;3-6,9-10,13-16,27H,7-8H2,1-2H3,(H,24,28)(H,30,31)(H,32,33)(H,34,35);3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17);1H;;;;/q;;;;;;4*+1/p-5/t13-,14-,19+,20+,21-,22-;17-,18-,23-,24-;2*9-,10-,13+,14+,15-,16-;9-,10-;;;;;/m11110...../s1
InChIKeyBOBBSYDYPJRJKO-LAXJHNDVSA-I
MW2617.88 g/mol
LogP-15.01
Rot. Bonds36

About tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride

tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride (PubChem CID 157297475) has the molecular formula C115H113ClN14Na4O40PS4- and a molecular weight of 2617.88 g/mol. Its IUPAC name is tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride.

Molecular Properties

Compound Nametetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride
PubChem CID157297475
Molecular FormulaC115H113ClN14Na4O40PS4-
Molecular Weight2617.88 g/mol
Exact Mass2615.51
IUPAC Nametetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[C@@H](C(=O)Nc4cccc(C(=O)[O-])c4)N(C(=O)[O-])C3)[C@H](C)[C@H]12.O=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)C[NH2+]2)c1.[Cl-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C29H28N4O10S.C29H25N2O11P.C23H25N3O9S.C22H25N3O7S.C12H14N2O3S.ClH.4Na/c1-13-22-21(14(2)34)26(36)32(22)23(29(40)43-28(39)15-6-8-18(9-7-15)33(41)42)24(13)44-19-11-20(30-12-19)25(35)31-17-5-3-4-16(10-17)27(37)38;1-17-24-23(18(2)32)27(33)30(24)25(29(35)39-28(34)19-13-15-20(16-14-19)31(36)37)26(17)42-43(38,40-21-9-5-3-6-10-21)41-22-11-7-4-8-12-22;1-9-16-15(10(2)27)20(29)26(16)17(22(32)33)18(9)36-13-7-14(25(8-13)23(34)35)19(28)24-12-5-3-4-11(6-12)21(30)31;1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17;;;;;/h3-10,13-14,19-22,30,34H,11-12H2,1-2H3,(H,31,35)(H,37,38);3-18,23-24,32H,1-2H3;3-6,9-10,13-16,27H,7-8H2,1-2H3,(H,24,28)(H,30,31)(H,32,33)(H,34,35);3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17);1H;;;;/q;;;;;;4*+1/p-5/t13-,14-,19+,20+,21-,22-;17-,18-,23-,24-;2*9-,10-,13+,14+,15-,16-;9-,10-;;;;;/m11110...../s1
InChIKeyBOBBSYDYPJRJKO-LAXJHNDVSA-I
XLogP-15.01
TPSA822.91 Ų
H-Bond Donors13
H-Bond Acceptors44
Rotatable Bonds36
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002617.88
LogP ≤ 5-15.01
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1044

Analyze tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride with MolForge

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Related Compounds

sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride
CID 161029448
(2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate
CID 59936915
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-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid;1,1,3,3-tetramethylguanidine
CID 11657755
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
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
(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)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(2,2,2-trifluoroethoxycarbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 118716914
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5R)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 169439868
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
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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride?
The IUPAC name of tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride (CID 157297475) is tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride.
What is the SMILES notation for tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride?
The canonical SMILES for tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[C@@H](C(=O)Nc4cccc(C(=O)[O-])c4)N(C(=O)[O-])C3)[C@H](C)[C@H]12.O=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)C[NH2+]2)c1.[Cl-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride?
The InChIKey is BOBBSYDYPJRJKO-LAXJHNDVSA-I. The full InChI is InChI=1S/C29H28N4O10S.C29H25N2O11P.C23H25N3O9S.C22H25N3O7S.C12H14N2O3S.ClH.4Na/c1-13-22-21(14(2)34)26(36)32(22)23(29(40)43-28(39)15-6-8-18(9-7-15)33(41)42)24(13)44-19-11-20(30-12-19)25(35)31-17-5-3-4-16(10-17)27(37)38;1-17-24-23(18(2)32)27(33)30(24)25(29(35)39-28(34)19-13-15-20(16-14-19)31(36)37)26(17)42-43(38,40-21-9-5-3-6-10-21)41-22-11-7-4-8-12-22;1-9-16-15(10(2)27)20(29)26(16)17(22(32)33)18(9)36-13-7-14(25(8-13)23(34)35)19(28)24-12-5-3-4-11(6-12)21(30)31;1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17;;;;;/h3-10,13-14,19-22,30,34H,11-12H2,1-2H3,(H,31,35)(H,37,38);3-18,23-24,32H,1-2H3;3-6,9-10,13-16,27H,7-8H2,1-2H3,(H,24,28)(H,30,31)(H,32,33)(H,34,35);3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17);1H;;;;/q;;;;;;4*+1/p-5/t13-,14-,19+,20+,21-,22-;17-,18-,23-,24-;2*9-,10-,13+,14+,15-,16-;9-,10-;;;;;/m11110...../s1.
What are the key properties of tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride?
tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride has a molecular weight of 2617.88 g/mol, XLogP of -15.01, 36 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride is sourced from PubChem (CID 157297475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).