acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C149H166BrCl5MnN10O26 — CID 158706731

IUPACacetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC.C.CC(=O)O.CC(C)(C)OC=O.CC(C)(C)OC=O.CC(C)(C)OC=O.CC(C)(C)OC=O.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)COc1cc(Cl)ccc1-4)C(C)C.Clc1ccc2c(c1)OCc1cc3c(cc1-2)CCC1=C3CC([C@@H]2C[C@H]3C[C@H]3N2)=N1.Clc1ccc2c(c1)OCc1cc3c4c(ccc3cc1-2)N=C(C1C[C@H]2C[C@H]2N1)C4.N.O=C(O)C1C[C@H]2C[C@H]2N1.O=C(OC1CCc2cc3c(cc2C1=O)COc1cc(Cl)ccc1-3)C1C[C@H]2C[C@H]2N1.O=C1c2cc3c(cc2CCC1Br)-c1ccc(Cl)cc1OC3.O=[Mn]=O
InChIInChI=1S/C31H30ClN3O4.C24H21ClN2O.C24H19ClN2O.C23H20ClNO4.C17H12BrClO2.C6H9NO2.4C5H10O2.C2H4O2.2CH4.Mn.H3N.2O/c1-15(2)29(34-31(37)38-3)30(36)35-26-10-17(26)11-27(35)25-13-23-21-9-18-14-39-28-12-19(32)5-6-20(28)22(18)8-16(21)4-7-24(23)33-25;2*25-15-2-3-16-18-5-12-1-4-20-19(17(12)6-14(18)11-28-24(16)9-15)10-23(26-20)22-8-13-7-21(13)27-22;24-14-2-3-15-16-5-11-1-4-20(29-23(27)19-8-12-7-18(12)25-19)22(26)17(11)6-13(16)10-28-21(15)9-14;18-15-4-1-9-5-13-10(6-14(9)17(15)20)8-21-16-7-11(19)2-3-12(13)16;8-6(9)5-2-3-1-4(3)7-5;4*1-5(2,3)7-4-6;1-2(3)4;;;;;;/h4-9,12,15,17,26-27,29H,10-11,13-14H2,1-3H3,(H,34,37);2-3,5-6,9,13,21-22,27H,1,4,7-8,10-11H2;1-6,9,13,21-22,27H,7-8,10-11H2;2-3,5-6,9,12,18-20,25H,1,4,7-8,10H2;2-3,5-7,15H,1,4,8H2;3-5,7H,1-2H2,(H,8,9);4*4H,1-3H3;1H3,(H,3,4);2*1H4;;1H3;;/t17-,26-,27+,29+;13-,21-,22+;13-,21-,22?;12-,18-,19?,20?;;3-,4-,5?;;;;;;;;;;;/m1111.1.........../s1
InChIKeyAJSLKVCPXIPGJI-IGRGQGARSA-N
MW2825.12 g/mol
LogP30.05
Rot. Bonds13

About acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158706731) has the molecular formula C149H166BrCl5MnN10O26 and a molecular weight of 2825.12 g/mol. Its IUPAC name is acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameacetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID158706731
Molecular FormulaC149H166BrCl5MnN10O26
Molecular Weight2825.12 g/mol
Exact Mass2819.90
IUPAC Nameacetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC.C.CC(=O)O.CC(C)(C)OC=O.CC(C)(C)OC=O.CC(C)(C)OC=O.CC(C)(C)OC=O.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)COc1cc(Cl)ccc1-4)C(C)C.Clc1ccc2c(c1)OCc1cc3c(cc1-2)CCC1=C3CC([C@@H]2C[C@H]3C[C@H]3N2)=N1.Clc1ccc2c(c1)OCc1cc3c4c(ccc3cc1-2)N=C(C1C[C@H]2C[C@H]2N1)C4.N.O=C(O)C1C[C@H]2C[C@H]2N1.O=C(OC1CCc2cc3c(cc2C1=O)COc1cc(Cl)ccc1-3)C1C[C@H]2C[C@H]2N1.O=C1c2cc3c(cc2CCC1Br)-c1ccc(Cl)cc1OC3.O=[Mn]=O
InChIInChI=1S/C31H30ClN3O4.C24H21ClN2O.C24H19ClN2O.C23H20ClNO4.C17H12BrClO2.C6H9NO2.4C5H10O2.C2H4O2.2CH4.Mn.H3N.2O/c1-15(2)29(34-31(37)38-3)30(36)35-26-10-17(26)11-27(35)25-13-23-21-9-18-14-39-28-12-19(32)5-6-20(28)22(18)8-16(21)4-7-24(23)33-25;2*25-15-2-3-16-18-5-12-1-4-20-19(17(12)6-14(18)11-28-24(16)9-15)10-23(26-20)22-8-13-7-21(13)27-22;24-14-2-3-15-16-5-11-1-4-20(29-23(27)19-8-12-7-18(12)25-19)22(26)17(11)6-13(16)10-28-21(15)9-14;18-15-4-1-9-5-13-10(6-14(9)17(15)20)8-21-16-7-11(19)2-3-12(13)16;8-6(9)5-2-3-1-4(3)7-5;4*1-5(2,3)7-4-6;1-2(3)4;;;;;;/h4-9,12,15,17,26-27,29H,10-11,13-14H2,1-3H3,(H,34,37);2-3,5-6,9,13,21-22,27H,1,4,7-8,10-11H2;1-6,9,13,21-22,27H,7-8,10-11H2;2-3,5-6,9,12,18-20,25H,1,4,7-8,10H2;2-3,5-7,15H,1,4,8H2;3-5,7H,1-2H2,(H,8,9);4*4H,1-3H3;1H3,(H,3,4);2*1H4;;1H3;;/t17-,26-,27+,29+;13-,21-,22+;13-,21-,22?;12-,18-,19?,20?;;3-,4-,5?;;;;;;;;;;;/m1111.1.........../s1
InChIKeyAJSLKVCPXIPGJI-IGRGQGARSA-N
XLogP30.05
TPSA499.37 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds13
Heavy Atoms192
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002825.12
LogP ≤ 530.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158706731) is acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C.C.CC(=O)O.CC(C)(C)OC=O.CC(C)(C)OC=O.CC(C)(C)OC=O.CC(C)(C)OC=O.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc3cc4c(cc3c2C1)COc1cc(Cl)ccc1-4)C(C)C.Clc1ccc2c(c1)OCc1cc3c(cc1-2)CCC1=C3CC([C@@H]2C[C@H]3C[C@H]3N2)=N1.Clc1ccc2c(c1)OCc1cc3c4c(ccc3cc1-2)N=C(C1C[C@H]2C[C@H]2N1)C4.N.O=C(O)C1C[C@H]2C[C@H]2N1.O=C(OC1CCc2cc3c(cc2C1=O)COc1cc(Cl)ccc1-3)C1C[C@H]2C[C@H]2N1.O=C1c2cc3c(cc2CCC1Br)-c1ccc(Cl)cc1OC3.O=[Mn]=O.
What is the InChIKey of acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AJSLKVCPXIPGJI-IGRGQGARSA-N. The full InChI is InChI=1S/C31H30ClN3O4.C24H21ClN2O.C24H19ClN2O.C23H20ClNO4.C17H12BrClO2.C6H9NO2.4C5H10O2.C2H4O2.2CH4.Mn.H3N.2O/c1-15(2)29(34-31(37)38-3)30(36)35-26-10-17(26)11-27(35)25-13-23-21-9-18-14-39-28-12-19(32)5-6-20(28)22(18)8-16(21)4-7-24(23)33-25;2*25-15-2-3-16-18-5-12-1-4-20-19(17(12)6-14(18)11-28-24(16)9-15)10-23(26-20)22-8-13-7-21(13)27-22;24-14-2-3-15-16-5-11-1-4-20(29-23(27)19-8-12-7-18(12)25-19)22(26)17(11)6-13(16)10-28-21(15)9-14;18-15-4-1-9-5-13-10(6-14(9)17(15)20)8-21-16-7-11(19)2-3-12(13)16;8-6(9)5-2-3-1-4(3)7-5;4*1-5(2,3)7-4-6;1-2(3)4;;;;;;/h4-9,12,15,17,26-27,29H,10-11,13-14H2,1-3H3,(H,34,37);2-3,5-6,9,13,21-22,27H,1,4,7-8,10-11H2;1-6,9,13,21-22,27H,7-8,10-11H2;2-3,5-6,9,12,18-20,25H,1,4,7-8,10H2;2-3,5-7,15H,1,4,8H2;3-5,7H,1-2H2,(H,8,9);4*4H,1-3H3;1H3,(H,3,4);2*1H4;;1H3;;/t17-,26-,27+,29+;13-,21-,22+;13-,21-,22?;12-,18-,19?,20?;;3-,4-,5?;;;;;;;;;;;/m1111.1.........../s1.
What are the key properties of acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2825.12 g/mol, XLogP of 30.05, 13 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;6-[(1R,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene;6-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaene;azane;9-bromo-3-chloro-6,9,10,11-tetrahydronaphtho[7,6-c]chromen-8-one;tetrakis(tert-butyl formate);(3-chloro-8-oxo-6,9,10,11-tetrahydronaphtho[3,2-c]chromen-9-yl) (1R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;dioxomanganese;methane;methyl N-[(2S)-1-[(1R,3S,5R)-3-(17-chloro-20-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl)-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158706731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).