bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate)

C130H148F3N21O21S13 — CID 172945884

About bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate)

bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate) (PubChem CID 172945884) has the molecular formula C130H148F3N21O21S13 and a molecular weight of 2814.60 g/mol. Its IUPAC name is bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate).

Molecular Properties

• Compound Name: bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate)
• PubChem CID: 172945884
• Molecular Formula: C130H148F3N21O21S13
• Molecular Weight: 2814.60 g/mol
• Exact Mass: 2811.75
• IUPAC Name: bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate)
• SMILES: CC#N.CC#N.CC(C)(C)OC(=O)NCCSCc1ncccc1S.CC(C)(C)OC(=O)NCCSCc1ncccc1S.CC(C)(C)OC(=O)NCCSCc1ncccc1SC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3nsc(N)n3)[C@H]2CC1.CCCSCc1ncccc1SSc1cccnc1CSCCNC(=O)OC(C)(C)C.Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C[C@@H]2C(=O)N3C(C(=O)O)=C(OS(=O)(=O)C(F)(F)F)CC[C@H]23)ns1
• InChI: InChI=1S/C45H45N7O7S3.C33H26F3N5O8S2.C22H31N3O2S4.2C13H20N2O2S2.2C2H3N/c1-44(2,3)58-43(57)48-24-25-60-27-32-35(20-13-23-47-32)61-36-22-21-33-31(40(54)52(33)38(36)41(55)56)26-34(53)37(39-49-42(46)62-51-39)50-59-45(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30;34-33(35,36)51(46,47)48-25-17-16-23-22(29(43)41(23)27(25)30(44)45)18-24(42)26(28-38-31(37)50-40-28)39-49-32(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-5-13-28-15-17-19(8-6-10-23-17)30-31-20-9-7-11-24-18(20)16-29-14-12-25-21(26)27-22(2,3)4;2*1-13(2,3)17-12(16)15-7-8-19-9-10-11(18)5-4-6-14-10;2*1-2-3/h4-20,23,31,33H,21-22,24-27H2,1-3H3,(H,48,57)(H,55,56)(H2,46,49,51);1-15,22-23H,16-18H2,(H,44,45)(H2,37,38,40);6-11H,5,12-16H2,1-4H3,(H,25,26);2*4-6,18H,7-9H2,1-3H3,(H,15,16);2*1H3/b50-37+;39-26+;;;;;/t31-,33+;22-,23+;;;;;/m00...../s1
• InChIKey: DCDOGRGRHQDZOW-URQKVJBRSA-N
• XLogP: 26.22
• TPSA: 604.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 46
• Rotatable Bonds: 51
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2814.60
LogP ≤ 5	26.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate)?

The IUPAC name of bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate) (CID 172945884) is bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate).

What is the SMILES notation for bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate)?

The canonical SMILES for bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate) is CC#N.CC#N.CC(C)(C)OC(=O)NCCSCc1ncccc1S.CC(C)(C)OC(=O)NCCSCc1ncccc1S.CC(C)(C)OC(=O)NCCSCc1ncccc1SC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3nsc(N)n3)[C@H]2CC1.CCCSCc1ncccc1SSc1cccnc1CSCCNC(=O)OC(C)(C)C.Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)C[C@@H]2C(=O)N3C(C(=O)O)=C(OS(=O)(=O)C(F)(F)F)CC[C@H]23)ns1.

What is the InChIKey of bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate)?

The InChIKey is DCDOGRGRHQDZOW-URQKVJBRSA-N. The full InChI is InChI=1S/C45H45N7O7S3.C33H26F3N5O8S2.C22H31N3O2S4.2C13H20N2O2S2.2C2H3N/c1-44(2,3)58-43(57)48-24-25-60-27-32-35(20-13-23-47-32)61-36-22-21-33-31(40(54)52(33)38(36)41(55)56)26-34(53)37(39-49-42(46)62-51-39)50-59-45(28-14-7-4-8-15-28,29-16-9-5-10-17-29)30-18-11-6-12-19-30;34-33(35,36)51(46,47)48-25-17-16-23-22(29(43)41(23)27(25)30(44)45)18-24(42)26(28-38-31(37)50-40-28)39-49-32(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-5-13-28-15-17-19(8-6-10-23-17)30-31-20-9-7-11-24-18(20)16-29-14-12-25-21(26)27-22(2,3)4;2*1-13(2,3)17-12(16)15-7-8-19-9-10-11(18)5-4-6-14-10;2*1-2-3/h4-20,23,31,33H,21-22,24-27H2,1-3H3,(H,48,57)(H,55,56)(H2,46,49,51);1-15,22-23H,16-18H2,(H,44,45)(H2,37,38,40);6-11H,5,12-16H2,1-4H3,(H,25,26);2*4-6,18H,7-9H2,1-3H3,(H,15,16);2*1H3/b50-37+;39-26+;;;;;/t31-,33+;22-,23+;;;;;/m00...../s1.

What are the key properties of bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate)?

bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate) has a molecular weight of 2814.60 g/mol, XLogP of 26.22, 51 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7S)-7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-3-trityloxyiminopropyl]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate;bis(tert-butyl N-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate) is sourced from PubChem (CID 172945884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).