tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate

C130H153Cl4N33O25 — CID 160831474

IUPACtert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(=O)[nH]c(=O)c2[nH]c([C@@H](Cc3cccnc3)NC(=O)OC(C)(C)C)nc21.Cn1c(N)c(NC(=O)[C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)c(=O)[nH]c1=O.Cn1c([C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)nc2c1c(=O)[nH]c(=O)n2C.Cn1c([C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c([C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C33H38ClN7O6.C28H30ClN7O4.C19H24N6O4.C18H24N6O5.C18H22N6O4.C14H15Cl2NO2/c1-32(2,3)46-29(43)36-23(15-19-11-10-14-35-17-19)26-37-27-25(38(26)7)28(42)40(30(44)39(27)8)18-20-16-21-22(34)12-9-13-24(21)41(20)31(45)47-33(4,5)6;1-28(2,3)40-26(38)32-21(12-16-8-7-11-30-14-16)23-33-24-22(34(23)4)25(37)36(27(39)35(24)5)15-17-13-18-19(29)9-6-10-20(18)31-17;1-19(2,3)29-18(28)21-12(9-11-7-6-8-20-10-11)14-22-15-13(24(14)4)16(26)23-17(27)25(15)5;1-18(2,3)29-17(28)21-11(8-10-6-5-7-20-9-10)14(25)22-12-13(19)24(4)16(27)23-15(12)26;1-18(2,3)28-17(27)20-11(8-10-6-5-7-19-9-10)13-21-12-14(22-13)24(4)16(26)23-15(12)25;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17/h9-14,16-17,23H,15,18H2,1-8H3,(H,36,43);6-11,13-14,21,31H,12,15H2,1-5H3,(H,32,38);6-8,10,12H,9H2,1-5H3,(H,21,28)(H,23,26,27);5-7,9,11H,8,19H2,1-4H3,(H,21,28)(H,22,25)(H,23,26,27);5-7,9,11H,8H2,1-4H3,(H,20,27)(H,21,22)(H,23,25,26);4-7H,8H2,1-3H3/t23-;21-;12-;2*11-;/m11111./s1
InChIKeySGVVQAQLBIIVEM-XDMWDFBKSA-N
MW2719.67 g/mol
LogP16.16
Rot. Bonds26

About tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate

tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate (PubChem CID 160831474) has the molecular formula C130H153Cl4N33O25 and a molecular weight of 2719.67 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate
PubChem CID160831474
Molecular FormulaC130H153Cl4N33O25
Molecular Weight2719.67 g/mol
Exact Mass2716.05
IUPAC Nametert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(=O)[nH]c(=O)c2[nH]c([C@@H](Cc3cccnc3)NC(=O)OC(C)(C)C)nc21.Cn1c(N)c(NC(=O)[C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)c(=O)[nH]c1=O.Cn1c([C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)nc2c1c(=O)[nH]c(=O)n2C.Cn1c([C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c([C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C33H38ClN7O6.C28H30ClN7O4.C19H24N6O4.C18H24N6O5.C18H22N6O4.C14H15Cl2NO2/c1-32(2,3)46-29(43)36-23(15-19-11-10-14-35-17-19)26-37-27-25(38(26)7)28(42)40(30(44)39(27)8)18-20-16-21-22(34)12-9-13-24(21)41(20)31(45)47-33(4,5)6;1-28(2,3)40-26(38)32-21(12-16-8-7-11-30-14-16)23-33-24-22(34(23)4)25(37)36(27(39)35(24)5)15-17-13-18-19(29)9-6-10-20(18)31-17;1-19(2,3)29-18(28)21-12(9-11-7-6-8-20-10-11)14-22-15-13(24(14)4)16(26)23-17(27)25(15)5;1-18(2,3)29-17(28)21-11(8-10-6-5-7-20-9-10)14(25)22-12-13(19)24(4)16(27)23-15(12)26;1-18(2,3)28-17(27)20-11(8-10-6-5-7-19-9-10)13-21-12-14(22-13)24(4)16(26)23-15(12)25;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17/h9-14,16-17,23H,15,18H2,1-8H3,(H,36,43);6-11,13-14,21,31H,12,15H2,1-5H3,(H,32,38);6-8,10,12H,9H2,1-5H3,(H,21,28)(H,23,26,27);5-7,9,11H,8,19H2,1-4H3,(H,21,28)(H,22,25)(H,23,26,27);5-7,9,11H,8H2,1-4H3,(H,20,27)(H,21,22)(H,23,25,26);4-7H,8H2,1-3H3/t23-;21-;12-;2*11-;/m11111./s1
InChIKeySGVVQAQLBIIVEM-XDMWDFBKSA-N
XLogP16.16
TPSA724.19 Ų
H-Bond Donors12
H-Bond Acceptors47
Rotatable Bonds26
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002719.67
LogP ≤ 516.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl 2,2-dimethylpropanoate;tert-butyl 4-[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-3-methylpurine-2,6-dione;[7-(2-chlorophenyl)-3-methyl-2,6-dioxopurin-1-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;(3-methyl-2,6-dioxo-7H-purin-1-yl)methyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
CID 162094741
7-Benzyl-3-methylpurine-2,6-dione;tert-butyl 4-[7-(2-chlorophenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;8-chloro-7-(2-chlorophenyl)-1,3-dimethylpurine-2,6-dione;7-(2-chlorophenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;7-(2-chlorophenyl)-1,3-dimethylpurine-2,6-dione;7-(2-ethenylphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid
CID 162214696
tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 71145031
tert-butyl (2S)-2-[[1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 71145032
tert-butyl 4-[1-[3-[[6-chloro-3-[3-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate
CID 71155555
tert-butyl 4-[1-[3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]-3-oxopiperazine-1-carboxylate
CID 78016087
tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 78033270
Tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129249354
Tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129249593
Tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129249812
tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129249815
Tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129250038

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate (CID 160831474) is tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate is CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(=O)[nH]c(=O)c2[nH]c([C@@H](Cc3cccnc3)NC(=O)OC(C)(C)C)nc21.Cn1c(N)c(NC(=O)[C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)c(=O)[nH]c1=O.Cn1c([C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)nc2c1c(=O)[nH]c(=O)n2C.Cn1c([C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c([C@@H](Cc2cccnc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.
What is the InChIKey of tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate?
The InChIKey is SGVVQAQLBIIVEM-XDMWDFBKSA-N. The full InChI is InChI=1S/C33H38ClN7O6.C28H30ClN7O4.C19H24N6O4.C18H24N6O5.C18H22N6O4.C14H15Cl2NO2/c1-32(2,3)46-29(43)36-23(15-19-11-10-14-35-17-19)26-37-27-25(38(26)7)28(42)40(30(44)39(27)8)18-20-16-21-22(34)12-9-13-24(21)41(20)31(45)47-33(4,5)6;1-28(2,3)40-26(38)32-21(12-16-8-7-11-30-14-16)23-33-24-22(34(23)4)25(37)36(27(39)35(24)5)15-17-13-18-19(29)9-6-10-20(18)31-17;1-19(2,3)29-18(28)21-12(9-11-7-6-8-20-10-11)14-22-15-13(24(14)4)16(26)23-17(27)25(15)5;1-18(2,3)29-17(28)21-11(8-10-6-5-7-20-9-10)14(25)22-12-13(19)24(4)16(27)23-15(12)26;1-18(2,3)28-17(27)20-11(8-10-6-5-7-19-9-10)13-21-12-14(22-13)24(4)16(26)23-15(12)25;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17/h9-14,16-17,23H,15,18H2,1-8H3,(H,36,43);6-11,13-14,21,31H,12,15H2,1-5H3,(H,32,38);6-8,10,12H,9H2,1-5H3,(H,21,28)(H,23,26,27);5-7,9,11H,8,19H2,1-4H3,(H,21,28)(H,22,25)(H,23,26,27);5-7,9,11H,8H2,1-4H3,(H,20,27)(H,21,22)(H,23,25,26);4-7H,8H2,1-3H3/t23-;21-;12-;2*11-;/m11111./s1.
What are the key properties of tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate?
tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate has a molecular weight of 2719.67 g/mol, XLogP of 16.16, 26 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-3-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-3-ylethyl]carbamate is sourced from PubChem (CID 160831474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).