bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C150H212FN49O31S6 — CID 163557030

IUPACbis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC(CN)(CO)CC4)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC5CNCC54)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC5CNCC54)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC[C@@H]4CN)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC[C@H]4CN)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(C[C@@H](F)CN)CC4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C26H38FN9O5S.C26H38N8O6S.2C25H34N8O5S.2C24H34N8O5S/c1-14(7-17(37)12-35-13-30-31-32-35)20-21-15(2)23(22(26(40)41)36(21)25(20)39)42-18-8-19(29-10-18)24(38)34-5-3-33(4-6-34)11-16(27)9-28;1-14(7-16(36)10-33-13-29-30-31-33)19-20-15(2)22(21(25(39)40)34(20)24(19)38)41-17-8-18(28-9-17)23(37)32-5-3-26(11-27,12-35)4-6-32;2*1-12(5-15(34)10-31-11-28-29-30-31)19-20-13(2)22(21(25(37)38)33(20)24(19)36)39-16-6-17(27-8-16)23(35)32-4-3-14-7-26-9-18(14)32;2*1-12(6-15(33)10-30-11-27-28-29-30)18-19-13(2)21(20(24(36)37)32(19)23(18)35)38-16-7-17(26-9-16)22(34)31-5-3-4-14(31)8-25/h13-16,18-21,29H,3-12,28H2,1-2H3,(H,40,41);13-15,17-20,28,35H,3-12,27H2,1-2H3,(H,39,40);2*11-14,16-20,26-27H,3-10H2,1-2H3,(H,37,38);2*11-14,16-19,26H,3-10,25H2,1-2H3,(H,36,37)/t14-,15+,16-,18-,19-,20+,21+;14-,15+,17-,18-,19+,20+;2*12-,13+,14?,16-,17-,18?,19+,20+;12-,13+,14+,16-,17-,18+,19+;12-,13+,14-,16-,17-,18+,19+/m000000/s1
InChIKeyFNYMAGZOCBHJEM-RRXTWTPBSA-N
MW3409.06 g/mol
LogP-4.43
Rot. Bonds61

About bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 163557030) has the molecular formula C150H212FN49O31S6 and a molecular weight of 3409.06 g/mol. Its IUPAC name is bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Namebis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID163557030
Molecular FormulaC150H212FN49O31S6
Molecular Weight3409.06 g/mol
Exact Mass3406.48
IUPAC Namebis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC(CN)(CO)CC4)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC5CNCC54)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC5CNCC54)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC[C@@H]4CN)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC[C@H]4CN)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(C[C@@H](F)CN)CC4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C26H38FN9O5S.C26H38N8O6S.2C25H34N8O5S.2C24H34N8O5S/c1-14(7-17(37)12-35-13-30-31-32-35)20-21-15(2)23(22(26(40)41)36(21)25(20)39)42-18-8-19(29-10-18)24(38)34-5-3-33(4-6-34)11-16(27)9-28;1-14(7-16(36)10-33-13-29-30-31-33)19-20-15(2)22(21(25(39)40)34(20)24(19)38)41-17-8-18(28-9-17)23(37)32-5-3-26(11-27,12-35)4-6-32;2*1-12(5-15(34)10-31-11-28-29-30-31)19-20-13(2)22(21(25(37)38)33(20)24(19)36)39-16-6-17(27-8-16)23(35)32-4-3-14-7-26-9-18(14)32;2*1-12(6-15(33)10-30-11-27-28-29-30)18-19-13(2)21(20(24(36)37)32(19)23(18)35)38-16-7-17(26-9-16)22(34)31-5-3-4-14(31)8-25/h13-16,18-21,29H,3-12,28H2,1-2H3,(H,40,41);13-15,17-20,28,35H,3-12,27H2,1-2H3,(H,39,40);2*11-14,16-20,26-27H,3-10H2,1-2H3,(H,37,38);2*11-14,16-19,26H,3-10,25H2,1-2H3,(H,36,37)/t14-,15+,16-,18-,19-,20+,21+;14-,15+,17-,18-,19+,20+;2*12-,13+,14?,16-,17-,18?,19+,20+;12-,13+,14+,16-,17-,18+,19+;12-,13+,14-,16-,17-,18+,19+/m000000/s1
InChIKeyFNYMAGZOCBHJEM-RRXTWTPBSA-N
XLogP-4.43
TPSA1055.33 Ų
H-Bond Donors19
H-Bond Acceptors68
Rotatable Bonds61
Heavy Atoms237
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003409.06
LogP ≤ 5-4.43
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1068

Analyze bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 163557030) is bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC(CN)(CO)CC4)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC5CNCC54)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC5CNCC54)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC[C@@H]4CN)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC[C@H]4CN)C3)[C@H](C)[C@H]12.C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(C[C@@H](F)CN)CC4)C3)[C@H](C)[C@H]12.
What is the InChIKey of bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FNYMAGZOCBHJEM-RRXTWTPBSA-N. The full InChI is InChI=1S/C26H38FN9O5S.C26H38N8O6S.2C25H34N8O5S.2C24H34N8O5S/c1-14(7-17(37)12-35-13-30-31-32-35)20-21-15(2)23(22(26(40)41)36(21)25(20)39)42-18-8-19(29-10-18)24(38)34-5-3-33(4-6-34)11-16(27)9-28;1-14(7-16(36)10-33-13-29-30-31-33)19-20-15(2)22(21(25(39)40)34(20)24(19)38)41-17-8-18(28-9-17)23(37)32-5-3-26(11-27,12-35)4-6-32;2*1-12(5-15(34)10-31-11-28-29-30-31)19-20-13(2)22(21(25(37)38)33(20)24(19)36)39-16-6-17(27-8-16)23(35)32-4-3-14-7-26-9-18(14)32;2*1-12(6-15(33)10-30-11-27-28-29-30)18-19-13(2)21(20(24(36)37)32(19)23(18)35)38-16-7-17(26-9-16)22(34)31-5-3-4-14(31)8-25/h13-16,18-21,29H,3-12,28H2,1-2H3,(H,40,41);13-15,17-20,28,35H,3-12,27H2,1-2H3,(H,39,40);2*11-14,16-20,26-27H,3-10H2,1-2H3,(H,37,38);2*11-14,16-19,26H,3-10,25H2,1-2H3,(H,36,37)/t14-,15+,16-,18-,19-,20+,21+;14-,15+,17-,18-,19+,20+;2*12-,13+,14?,16-,17-,18?,19+,20+;12-,13+,14+,16-,17-,18+,19+;12-,13+,14-,16-,17-,18+,19+/m000000/s1.
What are the key properties of bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 3409.06 g/mol, XLogP of -4.43, 61 rotatable bonds, 19 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4R,5S,6R)-3-[(3S,5S)-5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid);(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-3-amino-2-fluoropropyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6R)-3-[(3S,5S)-5-[(2R)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 163557030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).