acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde

C138H180ClF3IN22O48PS — CID 161302461

IUPACacetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESC.CC(=O)O.CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CC[C@H](N(C)C(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.CCN(CC)CC.CN.CN(C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCC1.CN(C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CCNC1.CNC1CCCC1.CN[C@H]1CCN(CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C1.CS(=O)(=O)OC1CCCC1.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CC[C@H](/N=C/OOC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.O=C(Cl)OC(=O)c1ccc([N+](=O)[O-])cc1.O=CC(F)(F)F.PCI
InChIInChI=1S/C32H33N5O11.C30H29N5O12.C16H25N3O4.C14H16N2O5.C13H15N3O5.C8H4ClNO5.C6H13N.C6H15N.C6H12O3S.C2HF3O.C2H4O2.CH4IP.CH5N.CH4/c1-17(2)25-26-18(3)24(27(35(26)28(25)38)31(41)47-29(39)19-5-9-21(10-6-19)36(43)44)16-34-14-13-23(15-34)33(4)32(42)48-30(40)20-7-11-22(12-8-20)37(45)46;1-16-23(14-32-12-11-20(13-32)31-15-45-47-29(39)19-5-9-22(10-6-19)35(43)44)26(33-25(16)24(17(2)36)27(33)37)30(40)46-28(38)18-3-7-21(8-4-18)34(41)42;1-8-11(7-18-5-4-10(6-18)17-3)14(16(22)23)19-13(8)12(9(2)20)15(19)21;1-15(11-4-2-3-5-11)14(18)21-13(17)10-6-8-12(9-7-10)16(19)20;1-15(11-6-7-14-8-11)13(18)21-12(17)9-2-4-10(5-3-9)16(19)20;9-8(12)15-7(11)5-1-3-6(4-2-5)10(13)14;1-7-6-4-2-3-5-6;1-4-7(5-2)6-3;1-10(7,8)9-6-4-2-3-5-6;3-2(4,5)1-6;1-2(3)4;2-1-3;1-2;/h5-12,17-18,23,25-26H,13-16H2,1-4H3;3-10,15-17,20,24-25,36H,11-14H2,1-2H3;8-10,12-13,17,20H,4-7H2,1-3H3,(H,22,23);6-9,11H,2-5H2,1H3;2-5,11,14H,6-8H2,1H3;1-4H;6-7H,2-5H2,1H3;4-6H2,1-3H3;6H,2-5H2,1H3;1H;1H3,(H,3,4);1,3H2;2H2,1H3;1H4/b;31-15+;;;;;;;;;;;;/t18-,23-,25+,26+;16-,17+,20-,24+,25+;8-,9+,10-,12+,13+;;11-;;;;;;;;;/m000.0........./s1
InChIKeyQCIIHHRMPFKQAH-VLGNVABISA-N
MW3197.46 g/mol
LogP16.95
Rot. Bonds39

About acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde

acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 161302461) has the molecular formula C138H180ClF3IN22O48PS and a molecular weight of 3197.46 g/mol. Its IUPAC name is acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nameacetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde
PubChem CID161302461
Molecular FormulaC138H180ClF3IN22O48PS
Molecular Weight3197.46 g/mol
Exact Mass3195.05
IUPAC Nameacetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESC.CC(=O)O.CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CC[C@H](N(C)C(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.CCN(CC)CC.CN.CN(C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCC1.CN(C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CCNC1.CNC1CCCC1.CN[C@H]1CCN(CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C1.CS(=O)(=O)OC1CCCC1.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CC[C@H](/N=C/OOC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.O=C(Cl)OC(=O)c1ccc([N+](=O)[O-])cc1.O=CC(F)(F)F.PCI
InChIInChI=1S/C32H33N5O11.C30H29N5O12.C16H25N3O4.C14H16N2O5.C13H15N3O5.C8H4ClNO5.C6H13N.C6H15N.C6H12O3S.C2HF3O.C2H4O2.CH4IP.CH5N.CH4/c1-17(2)25-26-18(3)24(27(35(26)28(25)38)31(41)47-29(39)19-5-9-21(10-6-19)36(43)44)16-34-14-13-23(15-34)33(4)32(42)48-30(40)20-7-11-22(12-8-20)37(45)46;1-16-23(14-32-12-11-20(13-32)31-15-45-47-29(39)19-5-9-22(10-6-19)35(43)44)26(33-25(16)24(17(2)36)27(33)37)30(40)46-28(38)18-3-7-21(8-4-18)34(41)42;1-8-11(7-18-5-4-10(6-18)17-3)14(16(22)23)19-13(8)12(9(2)20)15(19)21;1-15(11-4-2-3-5-11)14(18)21-13(17)10-6-8-12(9-7-10)16(19)20;1-15(11-6-7-14-8-11)13(18)21-12(17)9-2-4-10(5-3-9)16(19)20;9-8(12)15-7(11)5-1-3-6(4-2-5)10(13)14;1-7-6-4-2-3-5-6;1-4-7(5-2)6-3;1-10(7,8)9-6-4-2-3-5-6;3-2(4,5)1-6;1-2(3)4;2-1-3;1-2;/h5-12,17-18,23,25-26H,13-16H2,1-4H3;3-10,15-17,20,24-25,36H,11-14H2,1-2H3;8-10,12-13,17,20H,4-7H2,1-3H3,(H,22,23);6-9,11H,2-5H2,1H3;2-5,11,14H,6-8H2,1H3;1-4H;6-7H,2-5H2,1H3;4-6H2,1-3H3;6H,2-5H2,1H3;1H;1H3,(H,3,4);1,3H2;2H2,1H3;1H4/b;31-15+;;;;;;;;;;;;/t18-,23-,25+,26+;16-,17+,20-,24+,25+;8-,9+,10-,12+,13+;;11-;;;;;;;;;/m000.0........./s1
InChIKeyQCIIHHRMPFKQAH-VLGNVABISA-N
XLogP16.95
TPSA931.31 Ų
H-Bond Donors8
H-Bond Acceptors55
Rotatable Bonds39
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003197.46
LogP ≤ 516.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1055

Analyze acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

acetic acid;cyclopentanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-(sulfamoylamino)pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;molecular hydrogen;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-(sulfamoylamino)pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-6-propan-2-yl-3-[[(3S)-3-(sulfamoylamino)pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;sulfamide;(sulfamoylamino)cyclopentane;(3S)-3-(sulfamoylamino)pyrrolidine
CID 159874199
tert-butyl (3S)-3-[(2-aminoacetyl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]acetyl]amino]pyrrolidine-1-carboxylate;(4S,5R,6S)-3-[[(3S)-3-[[2-(diaminomethylideneamino)acetyl]amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;methane;(4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]acetyl]amino]pyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;[N-(4-nitrobenzoyl)oxycarbonyl-N'-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]carbamimidoyl]carbamoyl 4-nitrobenzoate;oxolane
CID 158744868
(4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 130434356
(4-nitrobenzoyl) (4S,5R,6S)-4-methyl-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140611167
(4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59215744
2-(dimethylamino)ethyl-dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]azanium;trifluoromethanesulfonate
CID 91582417
(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59215750
(4-nitrophenyl)methyl (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10625006
dimethyl-[2-[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl]-[3-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]propyl]azanium
CID 90984209
dimethyl-[[5-[[(4S,5R,6R)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]methyl]-[2-[[[(4-nitrobenzoyl)oxycarbonylamino]-[(4-nitrobenzoyl)peroxymethylideneamino]methylidene]amino]ethyl]azanium
CID 91250582
(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59215721
(4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54768018

Frequently Asked Questions

What is the IUPAC name of acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde (CID 161302461) is acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde is C.CC(=O)O.CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CC[C@H](N(C)C(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.CCN(CC)CC.CN.CN(C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCC1.CN(C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CCNC1.CNC1CCCC1.CN[C@H]1CCN(CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C1.CS(=O)(=O)OC1CCCC1.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CC[C@H](/N=C/OOC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.O=C(Cl)OC(=O)c1ccc([N+](=O)[O-])cc1.O=CC(F)(F)F.PCI.
What is the InChIKey of acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde?
The InChIKey is QCIIHHRMPFKQAH-VLGNVABISA-N. The full InChI is InChI=1S/C32H33N5O11.C30H29N5O12.C16H25N3O4.C14H16N2O5.C13H15N3O5.C8H4ClNO5.C6H13N.C6H15N.C6H12O3S.C2HF3O.C2H4O2.CH4IP.CH5N.CH4/c1-17(2)25-26-18(3)24(27(35(26)28(25)38)31(41)47-29(39)19-5-9-21(10-6-19)36(43)44)16-34-14-13-23(15-34)33(4)32(42)48-30(40)20-7-11-22(12-8-20)37(45)46;1-16-23(14-32-12-11-20(13-32)31-15-45-47-29(39)19-5-9-22(10-6-19)35(43)44)26(33-25(16)24(17(2)36)27(33)37)30(40)46-28(38)18-3-7-21(8-4-18)34(41)42;1-8-11(7-18-5-4-10(6-18)17-3)14(16(22)23)19-13(8)12(9(2)20)15(19)21;1-15(11-4-2-3-5-11)14(18)21-13(17)10-6-8-12(9-7-10)16(19)20;1-15(11-6-7-14-8-11)13(18)21-12(17)9-2-4-10(5-3-9)16(19)20;9-8(12)15-7(11)5-1-3-6(4-2-5)10(13)14;1-7-6-4-2-3-5-6;1-4-7(5-2)6-3;1-10(7,8)9-6-4-2-3-5-6;3-2(4,5)1-6;1-2(3)4;2-1-3;1-2;/h5-12,17-18,23,25-26H,13-16H2,1-4H3;3-10,15-17,20,24-25,36H,11-14H2,1-2H3;8-10,12-13,17,20H,4-7H2,1-3H3,(H,22,23);6-9,11H,2-5H2,1H3;2-5,11,14H,6-8H2,1H3;1-4H;6-7H,2-5H2,1H3;4-6H2,1-3H3;6H,2-5H2,1H3;1H;1H3,(H,3,4);1,3H2;2H2,1H3;1H4/b;31-15+;;;;;;;;;;;;/t18-,23-,25+,26+;16-,17+,20-,24+,25+;8-,9+,10-,12+,13+;;11-;;;;;;;;;/m000.0........./s1.
What are the key properties of acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde?
acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 3197.46 g/mol, XLogP of 16.95, 39 rotatable bonds, 8 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;carbonochloridoyl 4-nitrobenzoate;cyclopentyl methanesulfonate;[cyclopentyl(methyl)carbamoyl] 4-nitrobenzoate;N,N-diethylethanamine;(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;iodomethylphosphane;methanamine;methane;N-methylcyclopentanamine;[methyl-[(3S)-pyrrolidin-3-yl]carbamoyl] 4-nitrobenzoate;(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-[(4-nitrobenzoyl)peroxymethylideneamino]pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[(3S)-3-[methyl-(4-nitrobenzoyl)oxycarbonylamino]pyrrolidin-1-yl]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161302461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).