2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane

C158H206F5N43O34S7 — CID 160992194

IUPAC2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane
SMILESC.CC(C)(C)OC(=O)NCCCOC[C@H](N)CNC(=O)OC(C)(C)C.CCOC(=O)CS.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(S(C)(=O)=O)nc3)nc(S(=O)(=O)Cc3ccccc3)c12.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(SCC(=O)O)nc3)nc(N[C@H](CNC(=O)OC(C)(C)C)COCCCNC(=O)OC(C)(C)C)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(SCC(=O)O)nc3)nc(N[C@H](CN)COCCCN)c12.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)N[C@H](CN)COCCCCC(=O)CSc1ncc(cn1)O3.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)N[C@H](CN)COCCCCC(=O)CSc1ncc(cn1)O3
InChIInChI=1S/C38H52FN9O10S.C28H27FN6O7S2.2C24H27FN8O3S.C23H28FN9O4S.C16H33N3O5.C4H8O2S.CH4/c1-36(2,3)56-33(51)40-12-11-13-54-19-22(16-43-34(52)57-37(4,5)6)44-29-27-24-14-21(39)15-25(48(10)35(53)58-38(7,8)9)28(24)45-30(27)47-31(46-29)55-23-17-41-32(42-18-23)59-20-26(49)50;1-28(2,3)42-27(36)35(4)20-12-17(29)11-19-21-23(32-22(19)20)33-25(41-18-13-30-26(31-14-18)43(5,37)38)34-24(21)44(39,40)15-16-9-7-6-8-10-16;2*1-27-18-7-13(25)6-17-19-21-30-14(8-26)11-35-5-3-2-4-15(34)12-37-24-28-9-16(10-29-24)36-23(32-21)33-22(19)31-20(17)18;1-27-16-6-12(24)5-15-18-20(30-13(7-26)10-36-4-2-3-25)32-22(33-21(18)31-19(15)16)37-14-8-28-23(29-9-14)38-11-17(34)35;1-15(2,3)23-13(20)18-8-7-9-22-11-12(17)10-19-14(21)24-16(4,5)6;1-2-6-4(5)3-7;/h14-15,17-18,22H,11-13,16,19-20H2,1-10H3,(H,40,51)(H,43,52)(H,49,50)(H2,44,45,46,47);6-14H,15H2,1-5H3,(H,32,33,34);2*6-7,9-10,14,27H,2-5,8,11-12,26H2,1H3,(H2,30,31,32,33);5-6,8-9,13,27H,2-4,7,10-11,25-26H2,1H3,(H,34,35)(H2,30,31,32,33);12H,7-11,17H2,1-6H3,(H,18,20)(H,19,21);7H,2-3H2,1H3;1H4/t22-;;2*14-;13-;12-;;/m1.1111../s1
InChIKeyTUTWKXNDGUKDDR-OAUITMNWSA-N
MW3571.11 g/mol
LogP23.19
Rot. Bonds51

About 2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane

2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane (PubChem CID 160992194) has the molecular formula C158H206F5N43O34S7 and a molecular weight of 3571.11 g/mol. Its IUPAC name is 2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane.

Molecular Properties

Compound Name2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane
PubChem CID160992194
Molecular FormulaC158H206F5N43O34S7
Molecular Weight3571.11 g/mol
Exact Mass3568.37
IUPAC Name2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane
SMILESC.CC(C)(C)OC(=O)NCCCOC[C@H](N)CNC(=O)OC(C)(C)C.CCOC(=O)CS.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(S(C)(=O)=O)nc3)nc(S(=O)(=O)Cc3ccccc3)c12.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(SCC(=O)O)nc3)nc(N[C@H](CNC(=O)OC(C)(C)C)COCCCNC(=O)OC(C)(C)C)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(SCC(=O)O)nc3)nc(N[C@H](CN)COCCCN)c12.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)N[C@H](CN)COCCCCC(=O)CSc1ncc(cn1)O3.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)N[C@H](CN)COCCCCC(=O)CSc1ncc(cn1)O3
InChIInChI=1S/C38H52FN9O10S.C28H27FN6O7S2.2C24H27FN8O3S.C23H28FN9O4S.C16H33N3O5.C4H8O2S.CH4/c1-36(2,3)56-33(51)40-12-11-13-54-19-22(16-43-34(52)57-37(4,5)6)44-29-27-24-14-21(39)15-25(48(10)35(53)58-38(7,8)9)28(24)45-30(27)47-31(46-29)55-23-17-41-32(42-18-23)59-20-26(49)50;1-28(2,3)42-27(36)35(4)20-12-17(29)11-19-21-23(32-22(19)20)33-25(41-18-13-30-26(31-14-18)43(5,37)38)34-24(21)44(39,40)15-16-9-7-6-8-10-16;2*1-27-18-7-13(25)6-17-19-21-30-14(8-26)11-35-5-3-2-4-15(34)12-37-24-28-9-16(10-29-24)36-23(32-21)33-22(19)31-20(17)18;1-27-16-6-12(24)5-15-18-20(30-13(7-26)10-36-4-2-3-25)32-22(33-21(18)31-19(15)16)37-14-8-28-23(29-9-14)38-11-17(34)35;1-15(2,3)23-13(20)18-8-7-9-22-11-12(17)10-19-14(21)24-16(4,5)6;1-2-6-4(5)3-7;/h14-15,17-18,22H,11-13,16,19-20H2,1-10H3,(H,40,51)(H,43,52)(H,49,50)(H2,44,45,46,47);6-14H,15H2,1-5H3,(H,32,33,34);2*6-7,9-10,14,27H,2-5,8,11-12,26H2,1H3,(H2,30,31,32,33);5-6,8-9,13,27H,2-4,7,10-11,25-26H2,1H3,(H,34,35)(H2,30,31,32,33);12H,7-11,17H2,1-6H3,(H,18,20)(H,19,21);7H,2-3H2,1H3;1H4/t22-;;2*14-;13-;12-;;/m1.1111../s1
InChIKeyTUTWKXNDGUKDDR-OAUITMNWSA-N
XLogP23.19
TPSA1059.08 Ų
H-Bond Donors24
H-Bond Acceptors69
Rotatable Bonds51
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003571.11
LogP ≤ 523.19
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1069

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate
CID 148767286
CID 157076437
CID 157076437
CID 157181104
CID 157181104
CID 157624276
CID 157624276
CID 157664307
CID 157664307
acetic acid;4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(methyl-methylidene-oxo-lambda6-sulfanyl)-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol;2-oxa-7-azaspiro[3.4]octan-5-ylmethanamine
CID 158192223
CID 158289013
CID 158289013
CID 158383394
CID 158383394
CID 158430008
CID 158430008
CID 158483088
CID 158483088
acetic acid;4-[5-(aminomethyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;tert-butyl N-[4-[5-(aminomethyl)-5-fluoro-2-oxa-7-azaspiro[3.4]octan-7-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;(5-fluoro-2-oxa-7-azaspiro[3.4]octan-5-yl)methanamine;methane;2-methylpyrimidin-5-ol
CID 158746036
CID 158751800
CID 158751800

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane?
The IUPAC name of 2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane (CID 160992194) is 2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane.
What is the SMILES notation for 2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane?
The canonical SMILES for 2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane is C.CC(C)(C)OC(=O)NCCCOC[C@H](N)CNC(=O)OC(C)(C)C.CCOC(=O)CS.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(S(C)(=O)=O)nc3)nc(S(=O)(=O)Cc3ccccc3)c12.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(SCC(=O)O)nc3)nc(N[C@H](CNC(=O)OC(C)(C)C)COCCCNC(=O)OC(C)(C)C)c12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(SCC(=O)O)nc3)nc(N[C@H](CN)COCCCN)c12.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)N[C@H](CN)COCCCCC(=O)CSc1ncc(cn1)O3.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)N[C@H](CN)COCCCCC(=O)CSc1ncc(cn1)O3.
What is the InChIKey of 2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane?
The InChIKey is TUTWKXNDGUKDDR-OAUITMNWSA-N. The full InChI is InChI=1S/C38H52FN9O10S.C28H27FN6O7S2.2C24H27FN8O3S.C23H28FN9O4S.C16H33N3O5.C4H8O2S.CH4/c1-36(2,3)56-33(51)40-12-11-13-54-19-22(16-43-34(52)57-37(4,5)6)44-29-27-24-14-21(39)15-25(48(10)35(53)58-38(7,8)9)28(24)45-30(27)47-31(46-29)55-23-17-41-32(42-18-23)59-20-26(49)50;1-28(2,3)42-27(36)35(4)20-12-17(29)11-19-21-23(32-22(19)20)33-25(41-18-13-30-26(31-14-18)43(5,37)38)34-24(21)44(39,40)15-16-9-7-6-8-10-16;2*1-27-18-7-13(25)6-17-19-21-30-14(8-26)11-35-5-3-2-4-15(34)12-37-24-28-9-16(10-29-24)36-23(32-21)33-22(19)31-20(17)18;1-27-16-6-12(24)5-15-18-20(30-13(7-26)10-36-4-2-3-25)32-22(33-21(18)31-19(15)16)37-14-8-28-23(29-9-14)38-11-17(34)35;1-15(2,3)23-13(20)18-8-7-9-22-11-12(17)10-19-14(21)24-16(4,5)6;1-2-6-4(5)3-7;/h14-15,17-18,22H,11-13,16,19-20H2,1-10H3,(H,40,51)(H,43,52)(H,49,50)(H2,44,45,46,47);6-14H,15H2,1-5H3,(H,32,33,34);2*6-7,9-10,14,27H,2-5,8,11-12,26H2,1H3,(H2,30,31,32,33);5-6,8-9,13,27H,2-4,7,10-11,25-26H2,1H3,(H,34,35)(H2,30,31,32,33);12H,7-11,17H2,1-6H3,(H,18,20)(H,19,21);7H,2-3H2,1H3;1H4/t22-;;2*14-;13-;12-;;/m1.1111../s1.
What are the key properties of 2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane?
2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane has a molecular weight of 3571.11 g/mol, XLogP of 23.19, 51 rotatable bonds, 24 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[(2R)-1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;bis((16R)-16-(aminomethyl)-10-fluoro-8-(methylamino)-2,18-dioxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one);tert-butyl N-[(2R)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propyl]carbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;2-[5-[[6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propan-2-yl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;methane is sourced from PubChem (CID 160992194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).