ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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

C171H204N30O34S4 — CID 160915572

IUPACethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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(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](C)CC(=O)CN(C)C1=O.CCOC(=O)c1csc(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(C)C)n3)C(=O)NCC(C)=O)c12
InChIInChI=1S/C43H51N9O9S.C42H46N8O8S.C33H36N6O5S.C28H31N3O4.C16H27N3O6.C9H13NO2S/c1-8-61-36(54)21-52(6)43(59)25(5)48-38(55)24(4)47-35(53)20-46-39(56)31(17-27-19-45-30-14-11-15-34(60-7)37(27)30)49-40(57)32(16-26-18-44-29-13-10-9-12-28(26)29)50-41(58)33-22-62-42(51-33)23(2)3;1-22-15-27(51)20-50(4)42(57)24(3)46-38(54)23(2)45-36(53)14-13-34(52)31(17-26-19-44-30-11-8-12-35(58-5)37(26)30)47-39(55)32(48-40(56)33-21-59-41(22)49-33)16-25-18-43-29-10-7-6-9-28(25)29;1-18(2)33-39-27(17-45-33)32(43)38-26(12-20-15-34-23-9-6-5-8-22(20)23)31(42)37-25(30(41)36-14-19(3)40)13-21-16-35-24-10-7-11-28(44-4)29(21)24;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;1-4-12-9(11)7-5-13-8(10-7)6(2)3/h9-15,18-19,22-24,31-32,44-45H,5,8,16-17,20-21H2,1-4,6-7H3,(H,46,56)(H,47,53)(H,48,55)(H,49,57)(H,50,58);6-12,18-19,21-23,31-32,43-44H,3,13-17,20H2,1-2,4-5H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56);5-11,15-18,25-26,34-35H,12-14H2,1-4H3,(H,36,41)(H,37,42)(H,38,43);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);5-6H,4H2,1-3H3/t24-,31+,32+;22-,23+,31-,32-;25-,26-;17-,24-;10-;/m10001./s1
InChIKeySRIXTYGITJWDDI-XKYOSAQDSA-N
MW3351.96 g/mol
LogP17.29
Rot. Bonds59

About ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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 160915572) has the molecular formula C171H204N30O34S4 and a molecular weight of 3351.96 g/mol. Its IUPAC name is ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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 CID160915572
Molecular FormulaC171H204N30O34S4
Molecular Weight3351.96 g/mol
Exact Mass3349.40
IUPAC Nameethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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(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](C)CC(=O)CN(C)C1=O.CCOC(=O)c1csc(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(C)C)n3)C(=O)NCC(C)=O)c12
InChIInChI=1S/C43H51N9O9S.C42H46N8O8S.C33H36N6O5S.C28H31N3O4.C16H27N3O6.C9H13NO2S/c1-8-61-36(54)21-52(6)43(59)25(5)48-38(55)24(4)47-35(53)20-46-39(56)31(17-27-19-45-30-14-11-15-34(60-7)37(27)30)49-40(57)32(16-26-18-44-29-13-10-9-12-28(26)29)50-41(58)33-22-62-42(51-33)23(2)3;1-22-15-27(51)20-50(4)42(57)24(3)46-38(54)23(2)45-36(53)14-13-34(52)31(17-26-19-44-30-11-8-12-35(58-5)37(26)30)47-39(55)32(48-40(56)33-21-59-41(22)49-33)16-25-18-43-29-10-7-6-9-28(25)29;1-18(2)33-39-27(17-45-33)32(43)38-26(12-20-15-34-23-9-6-5-8-22(20)23)31(42)37-25(30(41)36-14-19(3)40)13-21-16-35-24-10-7-11-28(44-4)29(21)24;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;1-4-12-9(11)7-5-13-8(10-7)6(2)3/h9-15,18-19,22-24,31-32,44-45H,5,8,16-17,20-21H2,1-4,6-7H3,(H,46,56)(H,47,53)(H,48,55)(H,49,57)(H,50,58);6-12,18-19,21-23,31-32,43-44H,3,13-17,20H2,1-2,4-5H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56);5-11,15-18,25-26,34-35H,12-14H2,1-4H3,(H,36,41)(H,37,42)(H,38,43);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);5-6H,4H2,1-3H3/t24-,31+,32+;22-,23+,31-,32-;25-,26-;17-,24-;10-;/m10001./s1
InChIKeySRIXTYGITJWDDI-XKYOSAQDSA-N
XLogP17.29
TPSA885.71 Ų
H-Bond Donors23
H-Bond Acceptors42
Rotatable Bonds59
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003351.96
LogP ≤ 517.29
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1042

Analyze ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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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Launch Full Analysis

Related Compounds

Argyrin B
CID 9940787
Argyrin A
CID 11104823
Argyrin G
CID 11029261
Argyrin F
CID 11083408
Argyrin E
CID 11104791
Argyrin C
CID 10876612
Argyrin D
CID 10887401
Oscillacyclamide A
CID 146683709
Oscillacyclamide B
CID 146683710
(4S,7R,13R,16Z,22R)-7-ethyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
CID 168277038
(4S,7S,13R,22R)-7-acetyl-13-ethyl-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
CID 168288605
Argyrin H
CID 10350433

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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 160915572) is ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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(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](C)CC(=O)CN(C)C1=O.CCOC(=O)c1csc(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(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-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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 SRIXTYGITJWDDI-XKYOSAQDSA-N. The full InChI is InChI=1S/C43H51N9O9S.C42H46N8O8S.C33H36N6O5S.C28H31N3O4.C16H27N3O6.C9H13NO2S/c1-8-61-36(54)21-52(6)43(59)25(5)48-38(55)24(4)47-35(53)20-46-39(56)31(17-27-19-45-30-14-11-15-34(60-7)37(27)30)49-40(57)32(16-26-18-44-29-13-10-9-12-28(26)29)50-41(58)33-22-62-42(51-33)23(2)3;1-22-15-27(51)20-50(4)42(57)24(3)46-38(54)23(2)45-36(53)14-13-34(52)31(17-26-19-44-30-11-8-12-35(58-5)37(26)30)47-39(55)32(48-40(56)33-21-59-41(22)49-33)16-25-18-43-29-10-7-6-9-28(25)29;1-18(2)33-39-27(17-45-33)32(43)38-26(12-20-15-34-23-9-6-5-8-22(20)23)31(42)37-25(30(41)36-14-19(3)40)13-21-16-35-24-10-7-11-28(44-4)29(21)24;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;1-4-12-9(11)7-5-13-8(10-7)6(2)3/h9-15,18-19,22-24,31-32,44-45H,5,8,16-17,20-21H2,1-4,6-7H3,(H,46,56)(H,47,53)(H,48,55)(H,49,57)(H,50,58);6-12,18-19,21-23,31-32,43-44H,3,13-17,20H2,1-2,4-5H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56);5-11,15-18,25-26,34-35H,12-14H2,1-4H3,(H,36,41)(H,37,42)(H,38,43);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);5-6H,4H2,1-3H3/t24-,31+,32+;22-,23+,31-,32-;25-,26-;17-,24-;10-;/m10001./s1.
What are the key properties of ethyl 2-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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 3351.96 g/mol, XLogP of 17.29, 59 rotatable bonds, 23 hydrogen bond donors, and 42 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-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-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-propan-2-yl-1,3-thiazole-4-carboxamide;(4S,7S,13R,22S)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-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 160915572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).