(4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide

C168H270N38O41S3 — CID 159311736

IUPAC(4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide
SMILESCCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)CCCCC[N+]1=C(C=CC=CC=CC=C2N(CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.CCC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@H](C)CCCN=C(N)N.CC[C@@H](C)C(N)=O.CNC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@H](Cc1ccc(C(C)=O)cc1)NC(=O)[C@H](C)CCC(=O)O.CNC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)CNC(=O)[C@H](C)CC(=O)[C@@H](C)CSC.O=S(=O)=O
InChIInChI=1S/C59H76N4O16S.C37H54N4O10.C35H69N17O5.C32H60N12O6S.C5H11NO.O3S/c1-7-48(65)44(27-32-54(71)72)60-57(76)39(25-31-53(69)70)36-49(66)45(28-33-55(73)74)61-56(75)38(24-30-52(67)68)35-40(64)19-13-12-18-34-63-46-21-17-16-20-42(46)58(3,4)51(63)23-15-11-9-10-14-22-50-59(5,6)43-37-41(80(77,78)79)26-29-47(43)62(50)8-2;1-23(2)20-28(32(44)15-16-33(45)38-5)40-37(50)30-8-6-18-41(30)34(46)22-51-19-7-9-31(43)29(39-36(49)24(3)10-17-35(47)48)21-26-11-13-27(14-12-26)25(4)42;1-3-26(53)24(12-7-17-49-34(42)43)51-30(57)23(11-6-16-48-33(40)41)20-28(55)25(13-8-18-50-35(44)45)52-29(56)22(10-5-15-47-32(38)39)19-27(54)21(2)9-4-14-46-31(36)37;1-19(14-25(46)20(2)18-51-4)27(48)43-17-23(45)15-21(8-5-11-40-30(33)34)29(50)44-24(10-7-13-42-32(37)38)26(47)16-22(28(49)39-3)9-6-12-41-31(35)36;1-3-4(2)5(6)7;1-4(2)3/h9-11,14-17,20-23,26,29,37-39,44-45H,7-8,12-13,18-19,24-25,27-28,30-36H2,1-6H3,(H6-,60,61,67,68,69,70,71,72,73,74,75,76,77,78,79);11-14,23-24,28-30H,6-10,15-22H2,1-5H3,(H,38,45)(H,39,49)(H,40,50)(H,47,48);21-25H,3-20H2,1-2H3,(H,51,57)(H,52,56)(H4,36,37,46)(H4,38,39,47)(H4,40,41,48)(H4,42,43,49)(H4,44,45,50);19-22,24H,5-18H2,1-4H3,(H,39,49)(H,43,48)(H,44,50)(H4,33,34,40)(H4,35,36,41)(H4,37,38,42);4H,3H2,1-2H3,(H2,6,7);/t38-,39-,44+,45+;24-,28+,29+,30+;21-,22+,23+,24-,25-;19-,20+,21+,22+,24-;4-;/m01111./s1
InChIKeyLCQFCGLXRVCDAY-DIVGSNPYSA-N
MW3574.43 g/mol
LogP4.60
Rot. Bonds120

About (4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide

(4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide (PubChem CID 159311736) has the molecular formula C168H270N38O41S3 and a molecular weight of 3574.43 g/mol. Its IUPAC name is (4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide.

Molecular Properties

Compound Name(4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide
PubChem CID159311736
Molecular FormulaC168H270N38O41S3
Molecular Weight3574.43 g/mol
Exact Mass3571.94
IUPAC Name(4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide
SMILESCCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)CCCCC[N+]1=C(C=CC=CC=CC=C2N(CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.CCC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@H](C)CCCN=C(N)N.CC[C@@H](C)C(N)=O.CNC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@H](Cc1ccc(C(C)=O)cc1)NC(=O)[C@H](C)CCC(=O)O.CNC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)CNC(=O)[C@H](C)CC(=O)[C@@H](C)CSC.O=S(=O)=O
InChIInChI=1S/C59H76N4O16S.C37H54N4O10.C35H69N17O5.C32H60N12O6S.C5H11NO.O3S/c1-7-48(65)44(27-32-54(71)72)60-57(76)39(25-31-53(69)70)36-49(66)45(28-33-55(73)74)61-56(75)38(24-30-52(67)68)35-40(64)19-13-12-18-34-63-46-21-17-16-20-42(46)58(3,4)51(63)23-15-11-9-10-14-22-50-59(5,6)43-37-41(80(77,78)79)26-29-47(43)62(50)8-2;1-23(2)20-28(32(44)15-16-33(45)38-5)40-37(50)30-8-6-18-41(30)34(46)22-51-19-7-9-31(43)29(39-36(49)24(3)10-17-35(47)48)21-26-11-13-27(14-12-26)25(4)42;1-3-26(53)24(12-7-17-49-34(42)43)51-30(57)23(11-6-16-48-33(40)41)20-28(55)25(13-8-18-50-35(44)45)52-29(56)22(10-5-15-47-32(38)39)19-27(54)21(2)9-4-14-46-31(36)37;1-19(14-25(46)20(2)18-51-4)27(48)43-17-23(45)15-21(8-5-11-40-30(33)34)29(50)44-24(10-7-13-42-32(37)38)26(47)16-22(28(49)39-3)9-6-12-41-31(35)36;1-3-4(2)5(6)7;1-4(2)3/h9-11,14-17,20-23,26,29,37-39,44-45H,7-8,12-13,18-19,24-25,27-28,30-36H2,1-6H3,(H6-,60,61,67,68,69,70,71,72,73,74,75,76,77,78,79);11-14,23-24,28-30H,6-10,15-22H2,1-5H3,(H,38,45)(H,39,49)(H,40,50)(H,47,48);21-25H,3-20H2,1-2H3,(H,51,57)(H,52,56)(H4,36,37,46)(H4,38,39,47)(H4,40,41,48)(H4,42,43,49)(H4,44,45,50);19-22,24H,5-18H2,1-4H3,(H,39,49)(H,43,48)(H,44,50)(H4,33,34,40)(H4,35,36,41)(H4,37,38,42);4H,3H2,1-2H3,(H2,6,7);/t38-,39-,44+,45+;24-,28+,29+,30+;21-,22+,23+,24-,25-;19-,20+,21+,22+,24-;4-;/m01111./s1
InChIKeyLCQFCGLXRVCDAY-DIVGSNPYSA-N
XLogP4.60
TPSA1384.83 Ų
H-Bond Donors32
H-Bond Acceptors46
Rotatable Bonds120
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003574.43
LogP ≤ 54.60
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1046

Analyze (4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide with MolForge

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Related Compounds

4-acetyl-11-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-6-oxoundecanoic acid;8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;8-(diaminomethylideneamino)-N-[1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-[3-(diaminomethylideneamino)propyl]-5-[[2-[3-(diaminomethylideneamino)propyl]-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanamide;7-[[1,8-dicarboxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-(methylamino)-5-oxodecanedioic acid;methane;2-methoxyethyl N-[2-[(E)-1-[4-[2-methyl-6-[2-[2-[[2-methyl-8-[(1-methylsulfanyl-3-oxopentan-2-yl)amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexyl]phenyl]ethylideneamino]oxyethyl]carbamate
CID 172953792
(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[7-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-2-oxoheptyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S)-6-[(4R)-5-amino-4-[[4-[(Z)-N-[4-(2-methoxyethoxy)-4-oxobutoxy]-C-methylcarbonimidoyl]phenyl]methyl]-2,5-dioxopentoxy]-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-methyl-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R)-8-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-7-(diaminomethylideneamino)-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-(methylamino)-5-oxooctanoic acid
CID 172964560
(4R,7S)-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-1-methylsulfanyl-3-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-(2-methylpropanoylamino)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;methane
CID 159645283
(4S)-4-[[(2R)-1-amino-6-[6-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-6-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5S)-8-carbamimidamido-5-[[(4R,7S)-1,10-dicarbamimidamido-7-[[(4R,7S)-1,10-dicarbamimidamido-7-[[(4R)-1-carbamimidamido-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-5-oxodecan-4-yl]carbamoyl]-2-[3-(2-methoxyethoxy)propanoylamino]-3-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-5-[5-[[(2R,5R)-5-[[(5S)-5-[[(2S)-1-[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentoxy]-4-oxopentanoyl]amino]-7-(methylcarbamoyl)-5-oxodecanedioic acid
CID 158242980
(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 172961644
(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid;(4R,7S)-7-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-7-[[1-[2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5,8-dioxooctan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid;phosphorus(3-)
CID 162053984
(4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-8-[[(2R,5R)-6-[[(4S)-7-(diaminomethylideneamino)-4-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-8-oxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;2-[(1E,3E,5E)-5-[1-[9-[3-[(2S,5R)-2-[[(2R)-1-amino-6-[3-[3-[2-(2-methoxyethoxy)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]carbamoyl]-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
CID 161264679
(4R,7S)-7-[[(2S)-6-[2-[(2S)-2-[[(4S)-8-[[(2R,5R)-6-[[(4S)-4-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-carbamimidamido-7-[[1-[2-[6-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5,8-dioxooctan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-7-carbamimidamido-2-oxoheptyl]amino]-5-methyl-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-[[(2S,5R)-5-[[(2R)-2-amino-4-carboxybutanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 172941926
(4R,7S)-4-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 172975741
(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-acetamido-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-5-[9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononoxy]-4-oxopentanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-5-oxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 172920946
(4S,7R)-4-[[(2R)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
CID 172980922
(4R,7S)-4-[[(2S,5R)-5-acetamido-9-amino-2-(2-carboxyethyl)-4-oxononanoyl]amino]-7-[[(3R,6S)-6-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R,5R)-5-methyl-6-(methylamino)-1-methylsulfanyl-3,6-dioxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-8-amino-1-(diaminomethylideneamino)-5,8-dioxo-7-(sulfanylmethyl)octan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-4-oxooctanamide;methane
CID 158557263

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide?
The IUPAC name of (4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide (CID 159311736) is (4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide.
What is the SMILES notation for (4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide?
The canonical SMILES for (4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide is CCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)CCCCC[N+]1=C(C=CC=CC=CC=C2N(CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.CCC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@H](C)CCCN=C(N)N.CC[C@@H](C)C(N)=O.CNC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@H](Cc1ccc(C(C)=O)cc1)NC(=O)[C@H](C)CCC(=O)O.CNC(=O)[C@@H](CCCN=C(N)N)CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)CC(=O)CNC(=O)[C@H](C)CC(=O)[C@@H](C)CSC.O=S(=O)=O.
What is the InChIKey of (4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide?
The InChIKey is LCQFCGLXRVCDAY-DIVGSNPYSA-N. The full InChI is InChI=1S/C59H76N4O16S.C37H54N4O10.C35H69N17O5.C32H60N12O6S.C5H11NO.O3S/c1-7-48(65)44(27-32-54(71)72)60-57(76)39(25-31-53(69)70)36-49(66)45(28-33-55(73)74)61-56(75)38(24-30-52(67)68)35-40(64)19-13-12-18-34-63-46-21-17-16-20-42(46)58(3,4)51(63)23-15-11-9-10-14-22-50-59(5,6)43-37-41(80(77,78)79)26-29-47(43)62(50)8-2;1-23(2)20-28(32(44)15-16-33(45)38-5)40-37(50)30-8-6-18-41(30)34(46)22-51-19-7-9-31(43)29(39-36(49)24(3)10-17-35(47)48)21-26-11-13-27(14-12-26)25(4)42;1-3-26(53)24(12-7-17-49-34(42)43)51-30(57)23(11-6-16-48-33(40)41)20-28(55)25(13-8-18-50-35(44)45)52-29(56)22(10-5-15-47-32(38)39)19-27(54)21(2)9-4-14-46-31(36)37;1-19(14-25(46)20(2)18-51-4)27(48)43-17-23(45)15-21(8-5-11-40-30(33)34)29(50)44-24(10-7-13-42-32(37)38)26(47)16-22(28(49)39-3)9-6-12-41-31(35)36;1-3-4(2)5(6)7;1-4(2)3/h9-11,14-17,20-23,26,29,37-39,44-45H,7-8,12-13,18-19,24-25,27-28,30-36H2,1-6H3,(H6-,60,61,67,68,69,70,71,72,73,74,75,76,77,78,79);11-14,23-24,28-30H,6-10,15-22H2,1-5H3,(H,38,45)(H,39,49)(H,40,50)(H,47,48);21-25H,3-20H2,1-2H3,(H,51,57)(H,52,56)(H4,36,37,46)(H4,38,39,47)(H4,40,41,48)(H4,42,43,49)(H4,44,45,50);19-22,24H,5-18H2,1-4H3,(H,39,49)(H,43,48)(H,44,50)(H4,33,34,40)(H4,35,36,41)(H4,37,38,42);4H,3H2,1-2H3,(H2,6,7);/t38-,39-,44+,45+;24-,28+,29+,30+;21-,22+,23+,24-,25-;19-,20+,21+,22+,24-;4-;/m01111./s1.
What are the key properties of (4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide?
(4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide has a molecular weight of 3574.43 g/mol, XLogP of 4.60, 120 rotatable bonds, 32 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[(2S)-1-(4-acetylphenyl)-6-[2-[(2S)-2-[[(4S)-2-methyl-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]amino]-4-methyl-5-oxopentanoic acid;(2S,5R)-N-[(4R,7S)-1,10-bis(diaminomethylideneamino)-7-[[(4R)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-5-oxodecan-4-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanamide;2-[7-[1-[(8S)-10-carboxy-8-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-6-oxodecyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate;(2S,5R)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5R)-2,5-dimethyl-6-methylsulfanyl-4-oxohexanoyl]amino]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanamide;(2R)-2-methylbutanamide;sulfur trioxide is sourced from PubChem (CID 159311736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).