decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide

C200H260N36O53S4 — CID 176529116

IUPACdecakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
SMILESCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1)C(=O)O.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CCCSSCCNC(=O)[C@H](C)CC[C@H](C)NC(=O)[C@H](CCCN=C(N)N)CC(=O)C(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCc5ccc(SSCCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@@H](C)CCCN=C(N)N)cc5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CNC(=O)[C@H](C)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C68H92N10O12S2.C66H97N9O10S2.C32H42N10O7.C24H29N7O4.10CO2/c1-8-64(86)34-45-35-66(39-89-40-79,56-48(23-28-77(36-45)38-64)47-16-10-11-17-51(47)73-56)50-32-49-52(33-55(50)88-7)76(6)59-67(49)25-29-78-27-14-24-65(9-2,58(67)78)60(83)68(59,87)61(84)74-75-63(85)90-37-44-19-21-46(22-20-44)92-91-30-13-18-53(80)43(5)72-57(82)42(4)31-54(81)41(3)15-12-26-71-62(69)70;1-10-62(82)36-43-37-65(60(81)85-9,54-46(23-29-74(38-43)39-62)45-18-12-13-19-49(45)72-54)48-34-47-50(35-52(48)84-8)73(7)58-64(47)25-30-75-28-16-24-63(11-2,57(64)75)59(80)66(58,83)53(77)20-15-31-86-87-32-27-69-55(78)41(5)21-22-42(6)71-56(79)44(33-51(76)40(3)4)17-14-26-70-61(67)68;1-4-25(44)23(6-5-13-35-32(33)34)41-28(45)17(2)14-22(43)11-12-24(31(48)49)42-29(46)19-7-9-20(10-8-19)36-15-21-16-37-27-26(40-21)30(47)39-18(3)38-27;1-14(22(33)25-3)11-19(32)5-4-10-26-23(34)16-6-8-17(9-7-16)27-12-18-13-28-21-20(31-18)24(35)30-15(2)29-21;10*2-1-3/h10-11,14,16-17,19-22,24,32-33,40-43,45,58-60,73,83,86-87H,8-9,12-13,15,18,23,25-31,34-39H2,1-7H3,(H,72,82)(H,74,84)(H,75,85)(H4,69,70,71);12-13,16,18-19,24,34-35,40-44,57-59,72,80,82-83H,10-11,14-15,17,20-23,25-33,36-39H2,1-9H3,(H,69,78)(H,71,79)(H4,67,68,70);7-10,16-17,23-24,36H,4-6,11-15H2,1-3H3,(H,41,45)(H,42,46)(H,48,49)(H4,33,34,35)(H,37,38,39,47);6-9,13-14,27H,4-5,10-12H2,1-3H3,(H,25,33)(H,26,34)(H,28,29,30,35);;;;;;;;;;/t41-,42+,43-,45+,58-,59+,60+,64-,65+,66-,67+,68-;41-,42+,43-,44-,57+,58-,59-,62+,63-,64-,65+,66+;17-,23+,24+;14-;;;;;;;;;;/m0111........../s1
InChIKeySHTPXRMENXFGFQ-KXRRYQKSSA-N
MW4144.75 g/mol
LogP8.74
Rot. Bonds83

About decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide

decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide (PubChem CID 176529116) has the molecular formula C200H260N36O53S4 and a molecular weight of 4144.75 g/mol. Its IUPAC name is decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide.

Molecular Properties

Compound Namedecakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
PubChem CID176529116
Molecular FormulaC200H260N36O53S4
Molecular Weight4144.75 g/mol
Exact Mass4141.76
IUPAC Namedecakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
SMILESCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1)C(=O)O.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CCCSSCCNC(=O)[C@H](C)CC[C@H](C)NC(=O)[C@H](CCCN=C(N)N)CC(=O)C(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCc5ccc(SSCCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@@H](C)CCCN=C(N)N)cc5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CNC(=O)[C@H](C)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C68H92N10O12S2.C66H97N9O10S2.C32H42N10O7.C24H29N7O4.10CO2/c1-8-64(86)34-45-35-66(39-89-40-79,56-48(23-28-77(36-45)38-64)47-16-10-11-17-51(47)73-56)50-32-49-52(33-55(50)88-7)76(6)59-67(49)25-29-78-27-14-24-65(9-2,58(67)78)60(83)68(59,87)61(84)74-75-63(85)90-37-44-19-21-46(22-20-44)92-91-30-13-18-53(80)43(5)72-57(82)42(4)31-54(81)41(3)15-12-26-71-62(69)70;1-10-62(82)36-43-37-65(60(81)85-9,54-46(23-29-74(38-43)39-62)45-18-12-13-19-49(45)72-54)48-34-47-50(35-52(48)84-8)73(7)58-64(47)25-30-75-28-16-24-63(11-2,57(64)75)59(80)66(58,83)53(77)20-15-31-86-87-32-27-69-55(78)41(5)21-22-42(6)71-56(79)44(33-51(76)40(3)4)17-14-26-70-61(67)68;1-4-25(44)23(6-5-13-35-32(33)34)41-28(45)17(2)14-22(43)11-12-24(31(48)49)42-29(46)19-7-9-20(10-8-19)36-15-21-16-37-27-26(40-21)30(47)39-18(3)38-27;1-14(22(33)25-3)11-19(32)5-4-10-26-23(34)16-6-8-17(9-7-16)27-12-18-13-28-21-20(31-18)24(35)30-15(2)29-21;10*2-1-3/h10-11,14,16-17,19-22,24,32-33,40-43,45,58-60,73,83,86-87H,8-9,12-13,15,18,23,25-31,34-39H2,1-7H3,(H,72,82)(H,74,84)(H,75,85)(H4,69,70,71);12-13,16,18-19,24,34-35,40-44,57-59,72,80,82-83H,10-11,14-15,17,20-23,25-33,36-39H2,1-9H3,(H,69,78)(H,71,79)(H4,67,68,70);7-10,16-17,23-24,36H,4-6,11-15H2,1-3H3,(H,41,45)(H,42,46)(H,48,49)(H4,33,34,35)(H,37,38,39,47);6-9,13-14,27H,4-5,10-12H2,1-3H3,(H,25,33)(H,26,34)(H,28,29,30,35);;;;;;;;;;/t41-,42+,43-,45+,58-,59+,60+,64-,65+,66-,67+,68-;41-,42+,43-,44-,57+,58-,59-,62+,63-,64-,65+,66+;17-,23+,24+;14-;;;;;;;;;;/m0111........../s1
InChIKeySHTPXRMENXFGFQ-KXRRYQKSSA-N
XLogP8.74
TPSA1373.10 Ų
H-Bond Donors28
H-Bond Acceptors73
Rotatable Bonds83
Heavy Atoms293
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004144.75
LogP ≤ 58.74
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1073

Analyze decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide with MolForge

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What is the IUPAC name of decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?
The IUPAC name of decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide (CID 176529116) is decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide.
What is the SMILES notation for decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?
The canonical SMILES for decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide is CCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1)C(=O)O.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CCCSSCCNC(=O)[C@H](C)CC[C@H](C)NC(=O)[C@H](CCCN=C(N)N)CC(=O)C(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCc5ccc(SSCCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@@H](C)CCCN=C(N)N)cc5)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CNC(=O)[C@H](C)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?
The InChIKey is SHTPXRMENXFGFQ-KXRRYQKSSA-N. The full InChI is InChI=1S/C68H92N10O12S2.C66H97N9O10S2.C32H42N10O7.C24H29N7O4.10CO2/c1-8-64(86)34-45-35-66(39-89-40-79,56-48(23-28-77(36-45)38-64)47-16-10-11-17-51(47)73-56)50-32-49-52(33-55(50)88-7)76(6)59-67(49)25-29-78-27-14-24-65(9-2,58(67)78)60(83)68(59,87)61(84)74-75-63(85)90-37-44-19-21-46(22-20-44)92-91-30-13-18-53(80)43(5)72-57(82)42(4)31-54(81)41(3)15-12-26-71-62(69)70;1-10-62(82)36-43-37-65(60(81)85-9,54-46(23-29-74(38-43)39-62)45-18-12-13-19-49(45)72-54)48-34-47-50(35-52(48)84-8)73(7)58-64(47)25-30-75-28-16-24-63(11-2,57(64)75)59(80)66(58,83)53(77)20-15-31-86-87-32-27-69-55(78)41(5)21-22-42(6)71-56(79)44(33-51(76)40(3)4)17-14-26-70-61(67)68;1-4-25(44)23(6-5-13-35-32(33)34)41-28(45)17(2)14-22(43)11-12-24(31(48)49)42-29(46)19-7-9-20(10-8-19)36-15-21-16-37-27-26(40-21)30(47)39-18(3)38-27;1-14(22(33)25-3)11-19(32)5-4-10-26-23(34)16-6-8-17(9-7-16)27-12-18-13-28-21-20(31-18)24(35)30-15(2)29-21;10*2-1-3/h10-11,14,16-17,19-22,24,32-33,40-43,45,58-60,73,83,86-87H,8-9,12-13,15,18,23,25-31,34-39H2,1-7H3,(H,72,82)(H,74,84)(H,75,85)(H4,69,70,71);12-13,16,18-19,24,34-35,40-44,57-59,72,80,82-83H,10-11,14-15,17,20-23,25-33,36-39H2,1-9H3,(H,69,78)(H,71,79)(H4,67,68,70);7-10,16-17,23-24,36H,4-6,11-15H2,1-3H3,(H,41,45)(H,42,46)(H,48,49)(H4,33,34,35)(H,37,38,39,47);6-9,13-14,27H,4-5,10-12H2,1-3H3,(H,25,33)(H,26,34)(H,28,29,30,35);;;;;;;;;;/t41-,42+,43-,45+,58-,59+,60+,64-,65+,66-,67+,68-;41-,42+,43-,44-,57+,58-,59-,62+,63-,64-,65+,66+;17-,23+,24+;14-;;;;;;;;;;/m0111........../s1.
What are the key properties of decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?
decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide has a molecular weight of 4144.75 g/mol, XLogP of 8.74, 83 rotatable bonds, 28 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for decakis(carbon dioxide);[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[[4-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]phenyl]methoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;(2S,7R)-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]amino]-7-methyl-2-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,8-dioxooctanoic acid;methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[4-[2-[[(2R,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxohexanoyl]amino]-2-methylhexanoyl]amino]ethyldisulfanyl]butanoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;N-[(6R)-6-methyl-7-(methylamino)-4,7-dioxoheptyl]-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide is sourced from PubChem (CID 176529116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).