(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

C203H306N42O44S4+2 — CID 159645283

About (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

(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 (PubChem CID 159645283) has the molecular formula C203H306N42O44S4+2 and a molecular weight of 4167.20 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159645283
• Molecular Formula: C203H306N42O44S4+2
• Molecular Weight: 4167.20 g/mol
• Exact Mass: 4164.19
• IUPAC Name: (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
• SMILES: C.CCC(=O)[C@H](CSC)NC(=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(CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)CCCCCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)C(C)C)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[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)C(N)=O
• InChI: InChI=1S/C102H166N34O17S2.C100H134N8O27S2.CH4/c1-9-134-75-37-35-61(4)50-69(75)101(5,6)82(134)32-12-10-13-33-83-102(7,8)70-56-68(155(151,152)153)36-38-76(70)135(83)48-15-11-14-34-84(142)120-47-49-136-85(143)57-81(92(136)150)154-59-66(86(103)144)55-80(141)74(31-23-46-128-100(118)119)133-91(149)65(27-19-42-124-96(110)111)54-79(140)73(30-22-45-127-99(116)117)132-90(148)64(26-18-41-123-95(108)109)53-78(139)72(29-21-44-126-98(114)115)131-89(147)63(25-17-40-122-94(106)107)52-77(138)71(28-20-43-125-97(112)113)130-88(146)62(24-16-39-121-93(104)105)51-67(137)58-129-87(145)60(2)3;1-12-81(111)77(60-136-11)101-88(116)43-42-83(113)75(52-61(3)4)105-98(131)80-25-22-50-108(80)89(117)59-135-51-23-26-82(112)76(54-64-30-32-65(33-31-64)63(6)109)104-97(130)68(36-46-92(122)123)57-85(115)74(39-48-94(126)127)103-96(129)67(35-45-91(120)121)56-84(114)73(38-47-93(124)125)102-95(128)66(34-44-90(118)119)55-69(110)24-18-17-21-49-107-79-41-37-70(137(132,133)134)58-72(79)100(9,10)87(107)28-20-16-14-15-19-27-86-99(7,8)71-53-62(5)29-40-78(71)106(86)13-2;/h10,12-13,32-33,35-38,50,56,60,62-66,71-74,81H,9,11,14-31,34,39-49,51-55,57-59H2,1-8H3,(H40-,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,142,144,145,146,147,148,149,151,152,153);14-16,19-20,27-33,37,40-41,53,58,61,66-68,73-77,80H,12-13,17-18,21-26,34-36,38-39,42-52,54-57,59-60H2,1-11H3,(H10-,101,102,103,104,105,116,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134);1H4/p+2/t62-,63-,64-,65-,66+,71+,72+,73+,74+,81?;66-,67?,68?,73+,74+,75-,76-,77-,80-;/m00./s1
• InChIKey: MQWNBGITTXSUGF-BPUJWOQDSA-P
• XLogP: 11.35
• TPSA: 1437.89 Ų
• H-Bond Donors: 43
• H-Bond Acceptors: 49
• Rotatable Bonds: 139
• Heavy Atoms: 293
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4167.20
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	43
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.CCC(=O)[C@H](CSC)NC(=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(CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)CCCCCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)C(C)C)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[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)C(N)=O.

What is the InChIKey of (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?

The InChIKey is MQWNBGITTXSUGF-BPUJWOQDSA-P. The full InChI is InChI=1S/C102H166N34O17S2.C100H134N8O27S2.CH4/c1-9-134-75-37-35-61(4)50-69(75)101(5,6)82(134)32-12-10-13-33-83-102(7,8)70-56-68(155(151,152)153)36-38-76(70)135(83)48-15-11-14-34-84(142)120-47-49-136-85(143)57-81(92(136)150)154-59-66(86(103)144)55-80(141)74(31-23-46-128-100(118)119)133-91(149)65(27-19-42-124-96(110)111)54-79(140)73(30-22-45-127-99(116)117)132-90(148)64(26-18-41-123-95(108)109)53-78(139)72(29-21-44-126-98(114)115)131-89(147)63(25-17-40-122-94(106)107)52-77(138)71(28-20-43-125-97(112)113)130-88(146)62(24-16-39-121-93(104)105)51-67(137)58-129-87(145)60(2)3;1-12-81(111)77(60-136-11)101-88(116)43-42-83(113)75(52-61(3)4)105-98(131)80-25-22-50-108(80)89(117)59-135-51-23-26-82(112)76(54-64-30-32-65(33-31-64)63(6)109)104-97(130)68(36-46-92(122)123)57-85(115)74(39-48-94(126)127)103-96(129)67(35-45-91(120)121)56-84(114)73(38-47-93(124)125)102-95(128)66(34-44-90(118)119)55-69(110)24-18-17-21-49-107-79-41-37-70(137(132,133)134)58-72(79)100(9,10)87(107)28-20-16-14-15-19-27-86-99(7,8)71-53-62(5)29-40-78(71)106(86)13-2;/h10,12-13,32-33,35-38,50,56,60,62-66,71-74,81H,9,11,14-31,34,39-49,51-55,57-59H2,1-8H3,(H40-,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,142,144,145,146,147,148,149,151,152,153);14-16,19-20,27-33,37,40-41,53,58,61,66-68,73-77,80H,12-13,17-18,21-26,34-36,38-39,42-52,54-57,59-60H2,1-11H3,(H10-,101,102,103,104,105,116,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134);1H4/p+2/t62-,63-,64-,65-,66+,71+,72+,73+,74+,81?;66-,67?,68?,73+,74+,75-,76-,77-,80-;/m00./s1.

What are the key properties of (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?

(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 has a molecular weight of 4167.20 g/mol, XLogP of 11.35, 139 rotatable bonds, 43 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159645283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).