(4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane

C201H314N44O46S5+2 — CID 158912799

IUPAC(4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane
SMILESCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCC(=O)O)CC(=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)COCCCC(=O)CNC(C)=O)C(N)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.[2H]SC.[H]/N=C(\N)NCCCC(CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)NC(=O)CCOCCOC)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)CCC(=O)N[C@@H](CSC)C(=O)CC(C)C
InChIInChI=1S/C123H202N36O22S3.C77H106N8O24S.CH4S/c1-13-156-91-43-41-76(6)65-82(91)122(7,8)101(156)38-16-14-17-39-102-123(9,10)83-70-81(184(177,178)179)42-44-92(83)157(102)57-19-15-18-40-103(166)140-56-59-159-106(169)71-100(113(159)176)183-73-90(150-105(168)47-60-181-62-61-180-11)99(165)69-80(32-23-51-144-117(130)131)109(172)153-85(34-25-53-146-119(134)135)97(163)67-78(30-21-49-142-115(126)127)107(170)151-84(33-24-52-145-118(132)133)96(162)66-77(29-20-48-141-114(124)125)108(171)152-86(35-26-54-147-120(136)137)98(164)68-79(31-22-50-143-116(128)129)110(173)154-87(36-27-55-148-121(138)139)112(175)158-58-28-37-93(158)111(174)155-88(63-74(2)3)94(160)45-46-104(167)149-89(72-182-12)95(161)64-75(4)5;1-8-84-60-30-23-47(2)40-55(60)76(4,5)64(84)20-11-9-12-21-65-77(6,7)56-44-54(110(106,107)108)27-31-61(56)85(65)38-16-10-13-22-66(91)79-37-15-14-19-59(72(78)102)83-75(105)51(26-34-69(96)97)43-63(90)58(29-36-71(100)101)82-74(104)50(25-33-68(94)95)42-62(89)57(28-35-70(98)99)81-73(103)49(24-32-67(92)93)41-53(88)46-109-39-17-18-52(87)45-80-48(3)86;1-2/h14,16-17,38-39,41-44,65,70,74-75,77-80,84-90,93,100H,13,15,18-37,40,45-64,66-69,71-73H2,1-12H3,(H40-,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,166,167,168,170,171,172,173,174,177,178,179);9,11-12,20-21,23,27,30-31,40,44,49-51,57-59H,8,10,13-19,22,24-26,28-29,32-39,41-43,45-46H2,1-7H3,(H12-,78,79,80,81,82,83,86,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108);2H,1H3/p+2/t77-,78-,79?,80-,84+,85+,86+,87+,88-,89-,90+,93-,100?;49-,50-,51-,57+,58+,59+;/m00./s1/i/hD
InChIKeyJGVZCFGGXMITEJ-ZHJOBQFISA-P
MW4244.33 g/mol
LogP8.51
Rot. Bonds145

About (4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane

(4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane (PubChem CID 158912799) has the molecular formula C201H314N44O46S5+2 and a molecular weight of 4244.33 g/mol. Its IUPAC name is (4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane.

Molecular Properties

Compound Name(4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane
PubChem CID158912799
Molecular FormulaC201H314N44O46S5+2
Molecular Weight4244.33 g/mol
Exact Mass4241.22
IUPAC Name(4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane
SMILESCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCC(=O)O)CC(=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)COCCCC(=O)CNC(C)=O)C(N)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.[2H]SC.[H]/N=C(\N)NCCCC(CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)NC(=O)CCOCCOC)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)CCC(=O)N[C@@H](CSC)C(=O)CC(C)C
InChIInChI=1S/C123H202N36O22S3.C77H106N8O24S.CH4S/c1-13-156-91-43-41-76(6)65-82(91)122(7,8)101(156)38-16-14-17-39-102-123(9,10)83-70-81(184(177,178)179)42-44-92(83)157(102)57-19-15-18-40-103(166)140-56-59-159-106(169)71-100(113(159)176)183-73-90(150-105(168)47-60-181-62-61-180-11)99(165)69-80(32-23-51-144-117(130)131)109(172)153-85(34-25-53-146-119(134)135)97(163)67-78(30-21-49-142-115(126)127)107(170)151-84(33-24-52-145-118(132)133)96(162)66-77(29-20-48-141-114(124)125)108(171)152-86(35-26-54-147-120(136)137)98(164)68-79(31-22-50-143-116(128)129)110(173)154-87(36-27-55-148-121(138)139)112(175)158-58-28-37-93(158)111(174)155-88(63-74(2)3)94(160)45-46-104(167)149-89(72-182-12)95(161)64-75(4)5;1-8-84-60-30-23-47(2)40-55(60)76(4,5)64(84)20-11-9-12-21-65-77(6,7)56-44-54(110(106,107)108)27-31-61(56)85(65)38-16-10-13-22-66(91)79-37-15-14-19-59(72(78)102)83-75(105)51(26-34-69(96)97)43-63(90)58(29-36-71(100)101)82-74(104)50(25-33-68(94)95)42-62(89)57(28-35-70(98)99)81-73(103)49(24-32-67(92)93)41-53(88)46-109-39-17-18-52(87)45-80-48(3)86;1-2/h14,16-17,38-39,41-44,65,70,74-75,77-80,84-90,93,100H,13,15,18-37,40,45-64,66-69,71-73H2,1-12H3,(H40-,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,166,167,168,170,171,172,173,174,177,178,179);9,11-12,20-21,23,27,30-31,40,44,49-51,57-59H,8,10,13-19,22,24-26,28-29,32-39,41-43,45-46H2,1-7H3,(H12-,78,79,80,81,82,83,86,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108);2H,1H3/p+2/t77-,78-,79?,80-,84+,85+,86+,87+,88-,89-,90+,93-,100?;49-,50-,51-,57+,58+,59+;/m00./s1/i/hD
InChIKeyJGVZCFGGXMITEJ-ZHJOBQFISA-P
XLogP8.51
TPSA1480.41 Ų
H-Bond Donors46
H-Bond Acceptors52
Rotatable Bonds145
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004244.33
LogP ≤ 58.51
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 1052

Analyze (4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane with MolForge

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Related Compounds

(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-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-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
CID 162185212
(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-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]-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 172959815
(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(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-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]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)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[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]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid
CID 159751263
(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
(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-amino-7-[[(3R,6S)-6-[[(3R)-7-[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]-1-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(4R,7S)-4-amino-7-[[(3R,6S)-6-[[(3R)-7-[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-carboxy-4-oxoheptan-3-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;methane;1-(3-oxobutyl)pyrrole-2,5-dione;phosphorus(2-) monohydride
CID 158349043
(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
(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
(2E)-1-[6-[2-[3-[(2S,5S)-8-carbamimidamido-5-[[(4R,7S)-1,10-dicarbamimidamido-7-[[(4R,7S)-1,10-dicarbamimidamido-7-[[(3R)-6-carbamimidamido-2-oxohexan-3-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,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 158147622
(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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane?
The IUPAC name of (4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane (CID 158912799) is (4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane.
What is the SMILES notation for (4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane?
The canonical SMILES for (4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCC(=O)O)CC(=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)COCCCC(=O)CNC(C)=O)C(N)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.[2H]SC.[H]/N=C(\N)NCCCC(CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)NC(=O)CCOCCOC)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)CCC(=O)N[C@@H](CSC)C(=O)CC(C)C.
What is the InChIKey of (4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane?
The InChIKey is JGVZCFGGXMITEJ-ZHJOBQFISA-P. The full InChI is InChI=1S/C123H202N36O22S3.C77H106N8O24S.CH4S/c1-13-156-91-43-41-76(6)65-82(91)122(7,8)101(156)38-16-14-17-39-102-123(9,10)83-70-81(184(177,178)179)42-44-92(83)157(102)57-19-15-18-40-103(166)140-56-59-159-106(169)71-100(113(159)176)183-73-90(150-105(168)47-60-181-62-61-180-11)99(165)69-80(32-23-51-144-117(130)131)109(172)153-85(34-25-53-146-119(134)135)97(163)67-78(30-21-49-142-115(126)127)107(170)151-84(33-24-52-145-118(132)133)96(162)66-77(29-20-48-141-114(124)125)108(171)152-86(35-26-54-147-120(136)137)98(164)68-79(31-22-50-143-116(128)129)110(173)154-87(36-27-55-148-121(138)139)112(175)158-58-28-37-93(158)111(174)155-88(63-74(2)3)94(160)45-46-104(167)149-89(72-182-12)95(161)64-75(4)5;1-8-84-60-30-23-47(2)40-55(60)76(4,5)64(84)20-11-9-12-21-65-77(6,7)56-44-54(110(106,107)108)27-31-61(56)85(65)38-16-10-13-22-66(91)79-37-15-14-19-59(72(78)102)83-75(105)51(26-34-69(96)97)43-63(90)58(29-36-71(100)101)82-74(104)50(25-33-68(94)95)42-62(89)57(28-35-70(98)99)81-73(103)49(24-32-67(92)93)41-53(88)46-109-39-17-18-52(87)45-80-48(3)86;1-2/h14,16-17,38-39,41-44,65,70,74-75,77-80,84-90,93,100H,13,15,18-37,40,45-64,66-69,71-73H2,1-12H3,(H40-,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,166,167,168,170,171,172,173,174,177,178,179);9,11-12,20-21,23,27,30-31,40,44,49-51,57-59H,8,10,13-19,22,24-26,28-29,32-39,41-43,45-46H2,1-7H3,(H12-,78,79,80,81,82,83,86,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108);2H,1H3/p+2/t77-,78-,79?,80-,84+,85+,86+,87+,88-,89-,90+,93-,100?;49-,50-,51-,57+,58+,59+;/m00./s1/i/hD.
What are the key properties of (4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane?
(4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane has a molecular weight of 4244.33 g/mol, XLogP of 8.51, 145 rotatable bonds, 46 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-[[(2S)-5-(5-acetamido-4-oxopentoxy)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-7-[[(3R,6S)-6-[[(2R)-1-amino-6-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]carbamoyl]-1,8-dicarboxy-4-oxooctan-3-yl]carbamoyl]-5-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,7S)-1,10-dicarbamimidamido-7-[[(2R)-5-carbamimidamido-1-[(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]-1-oxopentan-2-yl]carbamoyl]-5-oxodecan-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;deuteriosulfanylmethane is sourced from PubChem (CID 158912799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).