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

C132H170N32O50 — CID 158744868

IUPACtert-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
SMILESC.C.C.C.C.C.C1CCOC1.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)CN)C1.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)CN=C(NC(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)NC(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)C1.CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CC[C@H](NC(=O)CN=C(NC(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)NC(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CC[C@H](NC(=O)CN=C(N)N)C3)[C@H](C)[C@H]12.O=C(CN=C(NC(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)N[C@H]1CCNC1
InChIInChI=1S/C42H39N9O17.C28H29N7O13.C23H21N7O11.C18H28N6O5.C11H21N3O3.C4H8O.6CH4/c1-21(2)32-33-22(3)30(34(48(33)35(32)53)39(57)66-36(54)23-4-10-27(11-5-23)49(60)61)20-47-17-16-26(19-47)44-31(52)18-43-40(45-41(58)67-37(55)24-6-12-28(13-7-24)50(62)63)46-42(59)68-38(56)25-8-14-29(15-9-25)51(64)65;1-28(2,3)48-27(41)33-13-12-18(15-33)30-21(36)14-29-24(31-25(39)46-22(37)16-4-8-19(9-5-16)34(42)43)32-26(40)47-23(38)17-6-10-20(11-7-17)35(44)45;31-18(26-15-9-10-24-11-15)12-25-21(27-22(34)40-19(32)13-1-5-16(6-2-13)29(36)37)28-23(35)41-20(33)14-3-7-17(8-4-14)30(38)39;1-8-11(15(17(28)29)24-14(8)13(9(2)25)16(24)27)7-23-4-3-10(6-23)22-12(26)5-21-18(19)20;1-11(2,3)17-10(16)14-5-4-8(7-14)13-9(15)6-12;1-2-4-5-3-1;;;;;;/h4-15,21-22,26,32-33H,16-20H2,1-3H3,(H,44,52)(H2,43,45,46,58,59);4-11,18H,12-15H2,1-3H3,(H,30,36)(H2,29,31,32,39,40);1-8,15,24H,9-12H2,(H,26,31)(H2,25,27,28,34,35);8-10,13-14,25H,3-7H2,1-2H3,(H,22,26)(H,28,29)(H4,19,20,21);8H,4-7,12H2,1-3H3,(H,13,15);1-4H2;6*1H4/t22-,26-,32+,33+;18-;15-;8-,9+,10-,13+,14+;8-;;;;;;;/m00000......./s1
InChIKeyIMTJVKFAPNGLIU-COTJVBBFSA-N
MW3004.99 g/mol
LogP8.68
Rot. Bonds36

About 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

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 (PubChem CID 158744868) has the molecular formula C132H170N32O50 and a molecular weight of 3004.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158744868
Molecular FormulaC132H170N32O50
Molecular Weight3004.99 g/mol
Exact Mass3003.17
IUPAC Nametert-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
SMILESC.C.C.C.C.C.C1CCOC1.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)CN)C1.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)CN=C(NC(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)NC(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)C1.CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CC[C@H](NC(=O)CN=C(NC(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)NC(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CC[C@H](NC(=O)CN=C(N)N)C3)[C@H](C)[C@H]12.O=C(CN=C(NC(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)N[C@H]1CCNC1
InChIInChI=1S/C42H39N9O17.C28H29N7O13.C23H21N7O11.C18H28N6O5.C11H21N3O3.C4H8O.6CH4/c1-21(2)32-33-22(3)30(34(48(33)35(32)53)39(57)66-36(54)23-4-10-27(11-5-23)49(60)61)20-47-17-16-26(19-47)44-31(52)18-43-40(45-41(58)67-37(55)24-6-12-28(13-7-24)50(62)63)46-42(59)68-38(56)25-8-14-29(15-9-25)51(64)65;1-28(2,3)48-27(41)33-13-12-18(15-33)30-21(36)14-29-24(31-25(39)46-22(37)16-4-8-19(9-5-16)34(42)43)32-26(40)47-23(38)17-6-10-20(11-7-17)35(44)45;31-18(26-15-9-10-24-11-15)12-25-21(27-22(34)40-19(32)13-1-5-16(6-2-13)29(36)37)28-23(35)41-20(33)14-3-7-17(8-4-14)30(38)39;1-8-11(15(17(28)29)24-14(8)13(9(2)25)16(24)27)7-23-4-3-10(6-23)22-12(26)5-21-18(19)20;1-11(2,3)17-10(16)14-5-4-8(7-14)13-9(15)6-12;1-2-4-5-3-1;;;;;;/h4-15,21-22,26,32-33H,16-20H2,1-3H3,(H,44,52)(H2,43,45,46,58,59);4-11,18H,12-15H2,1-3H3,(H,30,36)(H2,29,31,32,39,40);1-8,15,24H,9-12H2,(H,26,31)(H2,25,27,28,34,35);8-10,13-14,25H,3-7H2,1-2H3,(H,22,26)(H,28,29)(H4,19,20,21);8H,4-7,12H2,1-3H3,(H,13,15);1-4H2;6*1H4/t22-,26-,32+,33+;18-;15-;8-,9+,10-,13+,14+;8-;;;;;;;/m00000......./s1
InChIKeyIMTJVKFAPNGLIU-COTJVBBFSA-N
XLogP8.68
TPSA1135.72 Ų
H-Bond Donors17
H-Bond Acceptors57
Rotatable Bonds36
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003004.99
LogP ≤ 58.68
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1057

Analyze 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 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
(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) (4R,5S,6S)-3-[(3S)-5-[3-[[2-(1-aminoethylideneamino)acetyl]amino]pyrrolidine-1-carbonyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58620293
(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
(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140611145
(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[3-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]propanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10920205
(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
(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[4-[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]butanoylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10866030
3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434362
tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate
CID 130434410
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154441850
(4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54767854

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.C1CCOC1.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)CN)C1.CC(C)(C)OC(=O)N1CC[C@H](NC(=O)CN=C(NC(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)NC(=O)OC(=O)c2ccc([N+](=O)[O-])cc2)C1.CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CC[C@H](NC(=O)CN=C(NC(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)NC(=O)OC(=O)c4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CC[C@H](NC(=O)CN=C(N)N)C3)[C@H](C)[C@H]12.O=C(CN=C(NC(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)N[C@H]1CCNC1.
What is the InChIKey of 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?
The InChIKey is IMTJVKFAPNGLIU-COTJVBBFSA-N. The full InChI is InChI=1S/C42H39N9O17.C28H29N7O13.C23H21N7O11.C18H28N6O5.C11H21N3O3.C4H8O.6CH4/c1-21(2)32-33-22(3)30(34(48(33)35(32)53)39(57)66-36(54)23-4-10-27(11-5-23)49(60)61)20-47-17-16-26(19-47)44-31(52)18-43-40(45-41(58)67-37(55)24-6-12-28(13-7-24)50(62)63)46-42(59)68-38(56)25-8-14-29(15-9-25)51(64)65;1-28(2,3)48-27(41)33-13-12-18(15-33)30-21(36)14-29-24(31-25(39)46-22(37)16-4-8-19(9-5-16)34(42)43)32-26(40)47-23(38)17-6-10-20(11-7-17)35(44)45;31-18(26-15-9-10-24-11-15)12-25-21(27-22(34)40-19(32)13-1-5-16(6-2-13)29(36)37)28-23(35)41-20(33)14-3-7-17(8-4-14)30(38)39;1-8-11(15(17(28)29)24-14(8)13(9(2)25)16(24)27)7-23-4-3-10(6-23)22-12(26)5-21-18(19)20;1-11(2,3)17-10(16)14-5-4-8(7-14)13-9(15)6-12;1-2-4-5-3-1;;;;;;/h4-15,21-22,26,32-33H,16-20H2,1-3H3,(H,44,52)(H2,43,45,46,58,59);4-11,18H,12-15H2,1-3H3,(H,30,36)(H2,29,31,32,39,40);1-8,15,24H,9-12H2,(H,26,31)(H2,25,27,28,34,35);8-10,13-14,25H,3-7H2,1-2H3,(H,22,26)(H,28,29)(H4,19,20,21);8H,4-7,12H2,1-3H3,(H,13,15);1-4H2;6*1H4/t22-,26-,32+,33+;18-;15-;8-,9+,10-,13+,14+;8-;;;;;;;/m00000......./s1.
What are the key properties of 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?
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 has a molecular weight of 3004.99 g/mol, XLogP of 8.68, 36 rotatable bonds, 17 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158744868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).