ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone)

C233H290N38O47S5 — CID 160714211

IUPACethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone)
SMILESC=C(NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2cccc(OC)c12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1csc([C@H](C)COC(C)(C)C)n1)C(=O)N(C)CC(=O)OCC.C=C(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)OCC.C=C1NC(=O)[C@@H](C)NC(=O)CCC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](COC(C)(C)C)CC(=O)CN(C)C1=O.C=C1NC(=O)[C@@H](C)NC(=O)CCC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](COC(C)(C)C)CC(=O)CN(C)C1=O.CCOC(=O)c1csc([C@H](C)COC(C)(C)C)n1.COc1cccc2[nH]cc(C[C@H](NC(=O)[C@@H](C)Cc3c[nH]c4ccccc34)C(=O)CCC(C)=O)c12.COc1cccc2[nH]cc(C[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3csc([C@H](C)COC(C)(C)C)n3)C(=O)NCC(C)=O)c12
InChIInChI=1S/C47H59N9O10S.2C46H54N8O9S.C37H44N6O6S.C28H31N3O4.C16H27N3O6.C13H21NO3S/c1-10-65-39(58)23-56(8)46(63)28(4)52-41(59)27(3)51-38(57)22-50-42(60)34(19-30-21-49-33-16-13-17-37(64-9)40(30)33)53-43(61)35(18-29-20-48-32-15-12-11-14-31(29)32)54-44(62)36-25-67-45(55-36)26(2)24-66-47(5,6)7;2*1-25-41(58)50-26(2)45(61)54(6)22-30(55)17-29(23-63-46(3,4)5)44-53-36(24-64-44)43(60)52-35(18-27-20-47-32-12-9-8-11-31(27)32)42(59)51-34(37(56)15-16-39(57)49-25)19-28-21-48-33-13-10-14-38(62-7)40(28)33;1-21(19-49-37(3,4)5)36-43-30(20-50-36)35(47)42-29(14-23-17-38-26-11-8-7-10-25(23)26)34(46)41-28(33(45)40-16-22(2)44)15-24-18-39-27-12-9-13-31(48-6)32(24)27;1-17(13-19-15-29-22-8-5-4-7-21(19)22)28(34)31-24(25(33)12-11-18(2)32)14-20-16-30-23-9-6-10-26(35-3)27(20)23;1-8-24-12(20)9-19(7)14(22)11(3)17-13(21)10(2)18-15(23)25-16(4,5)6;1-6-16-12(15)10-8-18-11(14-10)9(2)7-17-13(3,4)5/h11-17,20-21,25-27,34-35,48-49H,4,10,18-19,22-24H2,1-3,5-9H3,(H,50,60)(H,51,57)(H,52,59)(H,53,61)(H,54,62);2*8-14,20-21,24-25,29,34-35,47-48H,2,15-19,22-23H2,1,3-7H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60);7-13,17-18,20-21,28-29,38-39H,14-16,19H2,1-6H3,(H,40,45)(H,41,46)(H,42,47);4-10,15-17,24,29-30H,11-14H2,1-3H3,(H,31,34);10H,3,8-9H2,1-2,4-7H3,(H,17,21)(H,18,23);8-9H,6-7H2,1-5H3/t26-,27-,34+,35+;2*25-,29-,34+,35+;21-,28+,29+;17-,24-;10-;9-/m1111011/s1
InChIKeyRSGIAYUHPBAEFE-IECXQYNFSA-N
MW4535.44 g/mol
LogP24.47
Rot. Bonds74

About ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone)

ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone) (PubChem CID 160714211) has the molecular formula C233H290N38O47S5 and a molecular weight of 4535.44 g/mol. Its IUPAC name is ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone).

Molecular Properties

Compound Nameethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone)
PubChem CID160714211
Molecular FormulaC233H290N38O47S5
Molecular Weight4535.44 g/mol
Exact Mass4532.01
IUPAC Nameethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone)
SMILESC=C(NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2cccc(OC)c12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1csc([C@H](C)COC(C)(C)C)n1)C(=O)N(C)CC(=O)OCC.C=C(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)OCC.C=C1NC(=O)[C@@H](C)NC(=O)CCC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](COC(C)(C)C)CC(=O)CN(C)C1=O.C=C1NC(=O)[C@@H](C)NC(=O)CCC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](COC(C)(C)C)CC(=O)CN(C)C1=O.CCOC(=O)c1csc([C@H](C)COC(C)(C)C)n1.COc1cccc2[nH]cc(C[C@H](NC(=O)[C@@H](C)Cc3c[nH]c4ccccc34)C(=O)CCC(C)=O)c12.COc1cccc2[nH]cc(C[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3csc([C@H](C)COC(C)(C)C)n3)C(=O)NCC(C)=O)c12
InChIInChI=1S/C47H59N9O10S.2C46H54N8O9S.C37H44N6O6S.C28H31N3O4.C16H27N3O6.C13H21NO3S/c1-10-65-39(58)23-56(8)46(63)28(4)52-41(59)27(3)51-38(57)22-50-42(60)34(19-30-21-49-33-16-13-17-37(64-9)40(30)33)53-43(61)35(18-29-20-48-32-15-12-11-14-31(29)32)54-44(62)36-25-67-45(55-36)26(2)24-66-47(5,6)7;2*1-25-41(58)50-26(2)45(61)54(6)22-30(55)17-29(23-63-46(3,4)5)44-53-36(24-64-44)43(60)52-35(18-27-20-47-32-12-9-8-11-31(27)32)42(59)51-34(37(56)15-16-39(57)49-25)19-28-21-48-33-13-10-14-38(62-7)40(28)33;1-21(19-49-37(3,4)5)36-43-30(20-50-36)35(47)42-29(14-23-17-38-26-11-8-7-10-25(23)26)34(46)41-28(33(45)40-16-22(2)44)15-24-18-39-27-12-9-13-31(48-6)32(24)27;1-17(13-19-15-29-22-8-5-4-7-21(19)22)28(34)31-24(25(33)12-11-18(2)32)14-20-16-30-23-9-6-10-26(35-3)27(20)23;1-8-24-12(20)9-19(7)14(22)11(3)17-13(21)10(2)18-15(23)25-16(4,5)6;1-6-16-12(15)10-8-18-11(14-10)9(2)7-17-13(3,4)5/h11-17,20-21,25-27,34-35,48-49H,4,10,18-19,22-24H2,1-3,5-9H3,(H,50,60)(H,51,57)(H,52,59)(H,53,61)(H,54,62);2*8-14,20-21,24-25,29,34-35,47-48H,2,15-19,22-23H2,1,3-7H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60);7-13,17-18,20-21,28-29,38-39H,14-16,19H2,1-6H3,(H,40,45)(H,41,46)(H,42,47);4-10,15-17,24,29-30H,11-14H2,1-3H3,(H,31,34);10H,3,8-9H2,1-2,4-7H3,(H,17,21)(H,18,23);8-9H,6-7H2,1-5H3/t26-,27-,34+,35+;2*25-,29-,34+,35+;21-,28+,29+;17-,24-;10-;9-/m1111011/s1
InChIKeyRSGIAYUHPBAEFE-IECXQYNFSA-N
XLogP24.47
TPSA1156.41 Ų
H-Bond Donors29
H-Bond Acceptors57
Rotatable Bonds74
Heavy Atoms323
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004535.44
LogP ≤ 524.47
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1057

Analyze ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone) with MolForge

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What is the IUPAC name of ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone)?
The IUPAC name of ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone) (CID 160714211) is ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone).
What is the SMILES notation for ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone)?
The canonical SMILES for ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone) is C=C(NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2cccc(OC)c12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1csc([C@H](C)COC(C)(C)C)n1)C(=O)N(C)CC(=O)OCC.C=C(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)OCC.C=C1NC(=O)[C@@H](C)NC(=O)CCC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](COC(C)(C)C)CC(=O)CN(C)C1=O.C=C1NC(=O)[C@@H](C)NC(=O)CCC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)[C@@H](COC(C)(C)C)CC(=O)CN(C)C1=O.CCOC(=O)c1csc([C@H](C)COC(C)(C)C)n1.COc1cccc2[nH]cc(C[C@H](NC(=O)[C@@H](C)Cc3c[nH]c4ccccc34)C(=O)CCC(C)=O)c12.COc1cccc2[nH]cc(C[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3csc([C@H](C)COC(C)(C)C)n3)C(=O)NCC(C)=O)c12.
What is the InChIKey of ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone)?
The InChIKey is RSGIAYUHPBAEFE-IECXQYNFSA-N. The full InChI is InChI=1S/C47H59N9O10S.2C46H54N8O9S.C37H44N6O6S.C28H31N3O4.C16H27N3O6.C13H21NO3S/c1-10-65-39(58)23-56(8)46(63)28(4)52-41(59)27(3)51-38(57)22-50-42(60)34(19-30-21-49-33-16-13-17-37(64-9)40(30)33)53-43(61)35(18-29-20-48-32-15-12-11-14-31(29)32)54-44(62)36-25-67-45(55-36)26(2)24-66-47(5,6)7;2*1-25-41(58)50-26(2)45(61)54(6)22-30(55)17-29(23-63-46(3,4)5)44-53-36(24-64-44)43(60)52-35(18-27-20-47-32-12-9-8-11-31(27)32)42(59)51-34(37(56)15-16-39(57)49-25)19-28-21-48-33-13-10-14-38(62-7)40(28)33;1-21(19-49-37(3,4)5)36-43-30(20-50-36)35(47)42-29(14-23-17-38-26-11-8-7-10-25(23)26)34(46)41-28(33(45)40-16-22(2)44)15-24-18-39-27-12-9-13-31(48-6)32(24)27;1-17(13-19-15-29-22-8-5-4-7-21(19)22)28(34)31-24(25(33)12-11-18(2)32)14-20-16-30-23-9-6-10-26(35-3)27(20)23;1-8-24-12(20)9-19(7)14(22)11(3)17-13(21)10(2)18-15(23)25-16(4,5)6;1-6-16-12(15)10-8-18-11(14-10)9(2)7-17-13(3,4)5/h11-17,20-21,25-27,34-35,48-49H,4,10,18-19,22-24H2,1-3,5-9H3,(H,50,60)(H,51,57)(H,52,59)(H,53,61)(H,54,62);2*8-14,20-21,24-25,29,34-35,47-48H,2,15-19,22-23H2,1,3-7H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60);7-13,17-18,20-21,28-29,38-39H,14-16,19H2,1-6H3,(H,40,45)(H,41,46)(H,42,47);4-10,15-17,24,29-30H,11-14H2,1-3H3,(H,31,34);10H,3,8-9H2,1-2,4-7H3,(H,17,21)(H,18,23);8-9H,6-7H2,1-5H3/t26-,27-,34+,35+;2*25-,29-,34+,35+;21-,28+,29+;17-,24-;10-;9-/m1111011/s1.
What are the key properties of ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone)?
ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone) has a molecular weight of 4535.44 g/mol, XLogP of 24.47, 74 rotatable bonds, 29 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(4-methoxy-1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]prop-2-enoyl-methylamino]acetate;ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate;ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxylate;(2S)-3-(1H-indol-3-yl)-N-[(2S)-1-(4-methoxy-1H-indol-3-yl)-3,6-dioxoheptan-2-yl]-2-methylpropanamide;N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-3-(4-methoxy-1H-indol-3-yl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1,3-thiazole-4-carboxamide;bis((4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-dimethyl-16-methylidene-22-[(2-methylpropan-2-yl)oxymethyl]-24-thia-3,6,12,15,18,26-hexazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone) is sourced from PubChem (CID 160714211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).