(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

C245H373N49O62S4+2 — CID 172964560

About (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

(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 (PubChem CID 172964560) has the molecular formula C245H373N49O62S4+2 and a molecular weight of 5125.23 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 172964560
• Molecular Formula: C245H373N49O62S4+2
• Molecular Weight: 5125.23 g/mol
• Exact Mass: 5121.64
• IUPAC Name: (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
• SMILES: CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)CN[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(C)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.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](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@@H](CCC(=O)O)NC.[H]/N=C(/N)NCCC[C@@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](C)CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[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(=O)CCCOCC(=O)C[C@@H](Cc1ccc(/C(C)=N\OCCCC(=O)OCCOC)cc1)C(N)=O
• InChI: InChI=1S/C107H165N27O20S2.C82H108N6O28S.C56H98N16O14S/c1-10-132-83-42-36-67(2)57-78(83)106(5,6)90(132)32-13-11-14-33-91-107(7,8)79-63-77(156(148,149)150)41-43-84(79)133(91)51-16-12-15-34-92(140)121-50-52-134-93(141)64-89(99(134)147)155-66-82(85(136)31-23-53-152-65-76(135)59-75(95(108)143)58-70-37-39-71(40-38-70)69(4)131-154-54-24-35-94(142)153-56-55-151-9)130-98(146)74(28-20-47-125-103(115)116)62-88(139)81(30-22-49-127-105(119)120)129-97(145)73(27-19-46-124-102(113)114)61-87(138)80(29-21-48-126-104(117)118)128-96(144)72(26-18-45-123-101(111)112)60-86(137)68(3)25-17-44-122-100(109)110;1-8-87-62-30-20-48(2)41-56(62)81(4,5)68(87)18-14-10-9-11-15-19-69-82(6,7)57-46-55(117(114,115)116)25-31-63(57)88(69)40-16-12-13-17-54(90)47-83-58(26-36-74(103)104)64(91)43-51(22-33-71(97)98)78(111)85-60(28-38-76(107)108)66(93)45-53(24-35-73(101)102)80(113)86-61(29-39-77(109)110)67(94)44-52(23-34-72(99)100)79(112)84-59(27-37-75(105)106)65(92)42-50(49(3)89)21-32-70(95)96;1-33(2)26-40(71-53(85)42-15-10-24-72(42)48(79)31-86-25-11-16-43(74)38(63-4)17-20-49(80)81)44(75)18-19-47(78)69-41(32-87-6)45(76)27-34(3)50(82)68-30-37(73)28-35(12-7-21-65-54(57)58)52(84)70-39(14-9-23-67-56(61)62)46(77)29-36(51(83)64-5)13-8-22-66-55(59)60/h11,13-14,32-33,36-43,57,63,68,72-75,80-82,89H,10,12,15-31,34-35,44-56,58-62,64-66H2,1-9H3,(H30-,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,140,143,144,145,146,148,149,150);9-11,14-15,18-20,25,30-31,41,46,50-53,58-61,83H,8,12-13,16-17,21-24,26-29,32-40,42-45,47H2,1-7H3,(H11-,84,85,86,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116);33-36,38-42,63H,7-32H2,1-6H3,(H,64,83)(H,68,82)(H,69,78)(H,70,84)(H,71,85)(H,80,81)(H4,57,58,65)(H4,59,60,66)(H4,61,62,67)/p+2/b131-69-;;/t68-,72+,73+,74+,75-,80-,81-,82-,89?;50-,51-,52?,53-,58+,59+,60+,61+;34-,35+,36+,38-,39-,40+,41+,42+/m101/s1
• InChIKey: WYAKGORBAWDVFI-VIZSWWTJSA-P
• XLogP: 9.86
• TPSA: 1844.28 Ų
• H-Bond Donors: 50
• H-Bond Acceptors: 67
• Rotatable Bonds: 183
• Heavy Atoms: 360
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5125.23
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	50
H-Bond Acceptors ≤ 10	67

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)CN[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(C)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.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](CSC)NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@@H](CCC(=O)O)NC.[H]/N=C(/N)NCCC[C@@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](C)CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[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(=O)CCCOCC(=O)C[C@@H](Cc1ccc(/C(C)=N\OCCCC(=O)OCCOC)cc1)C(N)=O.

What is the InChIKey of (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?

The InChIKey is WYAKGORBAWDVFI-VIZSWWTJSA-P. The full InChI is InChI=1S/C107H165N27O20S2.C82H108N6O28S.C56H98N16O14S/c1-10-132-83-42-36-67(2)57-78(83)106(5,6)90(132)32-13-11-14-33-91-107(7,8)79-63-77(156(148,149)150)41-43-84(79)133(91)51-16-12-15-34-92(140)121-50-52-134-93(141)64-89(99(134)147)155-66-82(85(136)31-23-53-152-65-76(135)59-75(95(108)143)58-70-37-39-71(40-38-70)69(4)131-154-54-24-35-94(142)153-56-55-151-9)130-98(146)74(28-20-47-125-103(115)116)62-88(139)81(30-22-49-127-105(119)120)129-97(145)73(27-19-46-124-102(113)114)61-87(138)80(29-21-48-126-104(117)118)128-96(144)72(26-18-45-123-101(111)112)60-86(137)68(3)25-17-44-122-100(109)110;1-8-87-62-30-20-48(2)41-56(62)81(4,5)68(87)18-14-10-9-11-15-19-69-82(6,7)57-46-55(117(114,115)116)25-31-63(57)88(69)40-16-12-13-17-54(90)47-83-58(26-36-74(103)104)64(91)43-51(22-33-71(97)98)78(111)85-60(28-38-76(107)108)66(93)45-53(24-35-73(101)102)80(113)86-61(29-39-77(109)110)67(94)44-52(23-34-72(99)100)79(112)84-59(27-37-75(105)106)65(92)42-50(49(3)89)21-32-70(95)96;1-33(2)26-40(71-53(85)42-15-10-24-72(42)48(79)31-86-25-11-16-43(74)38(63-4)17-20-49(80)81)44(75)18-19-47(78)69-41(32-87-6)45(76)27-34(3)50(82)68-30-37(73)28-35(12-7-21-65-54(57)58)52(84)70-39(14-9-23-67-56(61)62)46(77)29-36(51(83)64-5)13-8-22-66-55(59)60/h11,13-14,32-33,36-43,57,63,68,72-75,80-82,89H,10,12,15-31,34-35,44-56,58-62,64-66H2,1-9H3,(H30-,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,140,143,144,145,146,148,149,150);9-11,14-15,18-20,25,30-31,41,46,50-53,58-61,83H,8,12-13,16-17,21-24,26-29,32-40,42-45,47H2,1-7H3,(H11-,84,85,86,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116);33-36,38-42,63H,7-32H2,1-6H3,(H,64,83)(H,68,82)(H,69,78)(H,70,84)(H,71,85)(H,80,81)(H4,57,58,65)(H4,59,60,66)(H4,61,62,67)/p+2/b131-69-;;/t68-,72+,73+,74+,75-,80-,81-,82-,89?;50-,51-,52?,53-,58+,59+,60+,61+;34-,35+,36+,38-,39-,40+,41+,42+/m101/s1.

What are the key properties of (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?

(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 has a molecular weight of 5125.23 g/mol, XLogP of 9.86, 183 rotatable bonds, 50 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 172964560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).