benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane

C150H216B2Br4Cl2N18O29S8 — CID 163828643

IUPACbenzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane
SMILESC.C.C.CNCC(OC)OC.COC(CN(C)C(=O)[C@H](C)NC(=O)OCc1ccccc1)OC.C[C@@H]1NCCN(C)C1=O.C[C@H](NC(=O)OCc1ccccc1)C(=O)O.C[C@H]1C(=O)N(C)C=CN1C(=O)OCc1ccccc1.C[C@H]1C(=O)N(C)CCN1CCOc1ccc(-c2ccc3cc(Br)ccc3n2)cc1.C[C@H]1C(=O)N(C)CCN1CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.C[C@H]1C(=O)N(C)CCN1CCOc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.ClCCOc1ccc(Br)cc1.Clc1ccc2cc(Br)ccc2n1.S.S.S.S.S.S.S
InChIInChI=1S/C23H24BrN3O2.C21H25BN2O5S.C20H31BN2O4.C16H24N2O5.C14H19BrN2O2.C14H16N2O3.C11H13NO4.C9H5BrClN.C8H8BrClO.C6H12N2O.C5H13NO2.3CH4.7H2S/c1-16-23(28)26(2)11-12-27(16)13-14-29-20-7-3-17(4-8-20)21-9-5-18-15-19(24)6-10-22(18)25-21;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-15-18(24)22(6)11-12-23(15)13-14-25-17-9-7-16(8-10-17)21-26-19(2,3)20(4,5)27-21;1-12(15(19)18(2)10-14(21-3)22-4)17-16(20)23-11-13-8-6-5-7-9-13;1-11-14(18)16(2)7-8-17(11)9-10-19-13-5-3-12(15)4-6-13;1-11-13(17)15(2)8-9-16(11)14(18)19-10-12-6-4-3-5-7-12;1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9;10-7-2-3-8-6(5-7)1-4-9(11)12-8;9-7-1-3-8(4-2-7)11-6-5-10;1-5-6(9)8(2)4-3-7-5;1-6-4-5(7-2)8-3;;;;;;;;;;/h3-10,15-16H,11-14H2,1-2H3;7-13H,1-6H3;7-10,15H,11-14H2,1-6H3;5-9,12,14H,10-11H2,1-4H3,(H,17,20);3-6,11H,7-10H2,1-2H3;3-9,11H,10H2,1-2H3;2-6,8H,7H2,1H3,(H,12,15)(H,13,14);1-5H;1-4H,5-6H2;5,7H,3-4H2,1-2H3;5-6H,4H2,1-3H3;3*1H4;7*1H2/t16-;;15-;12-;2*11-;8-;;;5-;;;;;;;;;;;/m0.00000..0.........../s1
InChIKeyOBTIDLDKDGPVOU-DQZSGDTQSA-N
MW3404.16 g/mol
LogP23.31
Rot. Bonds38

About benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane

benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane (PubChem CID 163828643) has the molecular formula C150H216B2Br4Cl2N18O29S8 and a molecular weight of 3404.16 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane
PubChem CID163828643
Molecular FormulaC150H216B2Br4Cl2N18O29S8
Molecular Weight3404.16 g/mol
Exact Mass3397.00
IUPAC Namebenzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane
SMILESC.C.C.CNCC(OC)OC.COC(CN(C)C(=O)[C@H](C)NC(=O)OCc1ccccc1)OC.C[C@@H]1NCCN(C)C1=O.C[C@H](NC(=O)OCc1ccccc1)C(=O)O.C[C@H]1C(=O)N(C)C=CN1C(=O)OCc1ccccc1.C[C@H]1C(=O)N(C)CCN1CCOc1ccc(-c2ccc3cc(Br)ccc3n2)cc1.C[C@H]1C(=O)N(C)CCN1CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.C[C@H]1C(=O)N(C)CCN1CCOc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.ClCCOc1ccc(Br)cc1.Clc1ccc2cc(Br)ccc2n1.S.S.S.S.S.S.S
InChIInChI=1S/C23H24BrN3O2.C21H25BN2O5S.C20H31BN2O4.C16H24N2O5.C14H19BrN2O2.C14H16N2O3.C11H13NO4.C9H5BrClN.C8H8BrClO.C6H12N2O.C5H13NO2.3CH4.7H2S/c1-16-23(28)26(2)11-12-27(16)13-14-29-20-7-3-17(4-8-20)21-9-5-18-15-19(24)6-10-22(18)25-21;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-15-18(24)22(6)11-12-23(15)13-14-25-17-9-7-16(8-10-17)21-26-19(2,3)20(4,5)27-21;1-12(15(19)18(2)10-14(21-3)22-4)17-16(20)23-11-13-8-6-5-7-9-13;1-11-14(18)16(2)7-8-17(11)9-10-19-13-5-3-12(15)4-6-13;1-11-13(17)15(2)8-9-16(11)14(18)19-10-12-6-4-3-5-7-12;1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9;10-7-2-3-8-6(5-7)1-4-9(11)12-8;9-7-1-3-8(4-2-7)11-6-5-10;1-5-6(9)8(2)4-3-7-5;1-6-4-5(7-2)8-3;;;;;;;;;;/h3-10,15-16H,11-14H2,1-2H3;7-13H,1-6H3;7-10,15H,11-14H2,1-6H3;5-9,12,14H,10-11H2,1-4H3,(H,17,20);3-6,11H,7-10H2,1-2H3;3-9,11H,10H2,1-2H3;2-6,8H,7H2,1H3,(H,12,15)(H,13,14);1-5H;1-4H,5-6H2;5,7H,3-4H2,1-2H3;5-6H,4H2,1-3H3;3*1H4;7*1H2/t16-;;15-;12-;2*11-;8-;;;5-;;;;;;;;;;;/m0.00000..0.........../s1
InChIKeyOBTIDLDKDGPVOU-DQZSGDTQSA-N
XLogP23.31
TPSA496.75 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds38
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003404.16
LogP ≤ 523.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane?
The IUPAC name of benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane (CID 163828643) is benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane.
What is the SMILES notation for benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane?
The canonical SMILES for benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane is C.C.C.CNCC(OC)OC.COC(CN(C)C(=O)[C@H](C)NC(=O)OCc1ccccc1)OC.C[C@@H]1NCCN(C)C1=O.C[C@H](NC(=O)OCc1ccccc1)C(=O)O.C[C@H]1C(=O)N(C)C=CN1C(=O)OCc1ccccc1.C[C@H]1C(=O)N(C)CCN1CCOc1ccc(-c2ccc3cc(Br)ccc3n2)cc1.C[C@H]1C(=O)N(C)CCN1CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.C[C@H]1C(=O)N(C)CCN1CCOc1ccc(Br)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.ClCCOc1ccc(Br)cc1.Clc1ccc2cc(Br)ccc2n1.S.S.S.S.S.S.S.
What is the InChIKey of benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane?
The InChIKey is OBTIDLDKDGPVOU-DQZSGDTQSA-N. The full InChI is InChI=1S/C23H24BrN3O2.C21H25BN2O5S.C20H31BN2O4.C16H24N2O5.C14H19BrN2O2.C14H16N2O3.C11H13NO4.C9H5BrClN.C8H8BrClO.C6H12N2O.C5H13NO2.3CH4.7H2S/c1-16-23(28)26(2)11-12-27(16)13-14-29-20-7-3-17(4-8-20)21-9-5-18-15-19(24)6-10-22(18)25-21;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-15-18(24)22(6)11-12-23(15)13-14-25-17-9-7-16(8-10-17)21-26-19(2,3)20(4,5)27-21;1-12(15(19)18(2)10-14(21-3)22-4)17-16(20)23-11-13-8-6-5-7-9-13;1-11-14(18)16(2)7-8-17(11)9-10-19-13-5-3-12(15)4-6-13;1-11-13(17)15(2)8-9-16(11)14(18)19-10-12-6-4-3-5-7-12;1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9;10-7-2-3-8-6(5-7)1-4-9(11)12-8;9-7-1-3-8(4-2-7)11-6-5-10;1-5-6(9)8(2)4-3-7-5;1-6-4-5(7-2)8-3;;;;;;;;;;/h3-10,15-16H,11-14H2,1-2H3;7-13H,1-6H3;7-10,15H,11-14H2,1-6H3;5-9,12,14H,10-11H2,1-4H3,(H,17,20);3-6,11H,7-10H2,1-2H3;3-9,11H,10H2,1-2H3;2-6,8H,7H2,1H3,(H,12,15)(H,13,14);1-5H;1-4H,5-6H2;5,7H,3-4H2,1-2H3;5-6H,4H2,1-3H3;3*1H4;7*1H2/t16-;;15-;12-;2*11-;8-;;;5-;;;;;;;;;;;/m0.00000..0.........../s1.
What are the key properties of benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane?
benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane has a molecular weight of 3404.16 g/mol, XLogP of 23.31, 38 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2,2-dimethoxyethyl(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl (2S)-2,4-dimethyl-3-oxo-2H-pyrazine-1-carboxylate;1-bromo-4-(2-chloroethoxy)benzene;6-bromo-2-chloroquinoline;(3S)-4-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperazin-2-one;(3S)-4-[2-[4-(6-bromoquinolin-2-yl)phenoxy]ethyl]-1,3-dimethylpiperazin-2-one;2,2-dimethoxy-N-methylethanamine;(3S)-1,3-dimethylpiperazin-2-one;(3S)-1,3-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazin-2-one;methane;6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one;(2S)-2-(phenylmethoxycarbonylamino)propanoic acid;sulfane is sourced from PubChem (CID 163828643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).