(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

C174H278N42O47S5 — CID 161264679

About (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

(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 (PubChem CID 161264679) has the molecular formula C174H278N42O47S5 and a molecular weight of 3870.72 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161264679
• Molecular Formula: C174H278N42O47S5
• Molecular Weight: 3870.72 g/mol
• Exact Mass: 3867.93
• IUPAC Name: (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
• SMILES: CCC(=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[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=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)[C@@H](CCC(=O)O)NC(C)=O.[H]/N=C(\N)NCCC[C@@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](C)CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CSC1CC(=O)N(CCCC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)C(=O)N[C@H](CCCCNC(=O)CCN1C(=O)CC(SCCOCCOC)C1=O)C(N)=O
• InChI: InChI=1S/C101H160N28O22S4.C73H118N14O25S/c1-8-126-75-37-35-67(154(144,145)146)57-69(75)100(3,4)82(126)33-12-9-13-34-83-101(5,6)70-58-68(155(147,148)149)36-38-76(70)127(83)47-16-10-11-27-66(130)28-23-48-128-85(135)60-81(93(128)143)153-61-65(91(141)125-74(87(102)137)29-14-15-40-115-84(134)39-49-129-86(136)59-80(92(129)142)152-53-52-151-51-50-150-7)56-79(133)73(32-22-46-121-99(113)114)124-90(140)64(26-19-43-118-96(107)108)55-78(132)72(31-21-45-120-98(111)112)123-89(139)63(25-18-42-117-95(105)106)54-77(131)71(30-20-44-119-97(109)110)122-88(138)62(2)24-17-41-116-94(103)104;1-7-55(90)49(15-10-30-79-73(76)77)84-68(108)44(13-9-29-78-72(74)75)35-48(89)38-80-67(107)42(4)34-57(92)53(40-113-6)83-60(95)18-8-14-47(33-41(2)3)82-71(111)54-16-11-31-87(54)61(96)39-112-32-12-17-56(91)50(21-26-64(101)102)85-69(109)46(20-25-63(99)100)37-59(94)52(23-28-66(105)106)86-70(110)45(19-24-62(97)98)36-58(93)51(81-43(5)88)22-27-65(103)104/h9,12-13,33-38,57-58,62-65,71-74,80-81H,8,10-11,14-32,39-56,59-61H2,1-7H3,(H32-,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,134,137,138,139,140,141,144,145,146,147,148,149);41-42,44-47,49-54H,7-40H2,1-6H3,(H,80,107)(H,81,88)(H,82,111)(H,83,95)(H,84,108)(H,85,109)(H,86,110)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H4,74,75,78)(H4,76,77,79)/t62-,63+,64+,65-,71-,72-,73-,74-,80?,81?;42-,44+,45+,46+,47-,49-,50-,51-,52-,53+,54+/m11/s1
• InChIKey: VDADTMXPYKFJAG-SCHCRWTOSA-N
• XLogP: 1.06
• TPSA: 1490.27 Ų
• H-Bond Donors: 41
• H-Bond Acceptors: 53
• Rotatable Bonds: 140
• Heavy Atoms: 268
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3870.72
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	41
H-Bond Acceptors ≤ 10	53

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC(=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[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=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)[C@@H](CCC(=O)O)NC(C)=O.[H]/N=C(\N)NCCC[C@@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](C)CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CSC1CC(=O)N(CCCC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)C(=O)N[C@H](CCCCNC(=O)CCN1C(=O)CC(SCCOCCOC)C1=O)C(N)=O.

What is the InChIKey of (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?

The InChIKey is VDADTMXPYKFJAG-SCHCRWTOSA-N. The full InChI is InChI=1S/C101H160N28O22S4.C73H118N14O25S/c1-8-126-75-37-35-67(154(144,145)146)57-69(75)100(3,4)82(126)33-12-9-13-34-83-101(5,6)70-58-68(155(147,148)149)36-38-76(70)127(83)47-16-10-11-27-66(130)28-23-48-128-85(135)60-81(93(128)143)153-61-65(91(141)125-74(87(102)137)29-14-15-40-115-84(134)39-49-129-86(136)59-80(92(129)142)152-53-52-151-51-50-150-7)56-79(133)73(32-22-46-121-99(113)114)124-90(140)64(26-19-43-118-96(107)108)55-78(132)72(31-21-45-120-98(111)112)123-89(139)63(25-18-42-117-95(105)106)54-77(131)71(30-20-44-119-97(109)110)122-88(138)62(2)24-17-41-116-94(103)104;1-7-55(90)49(15-10-30-79-73(76)77)84-68(108)44(13-9-29-78-72(74)75)35-48(89)38-80-67(107)42(4)34-57(92)53(40-113-6)83-60(95)18-8-14-47(33-41(2)3)82-71(111)54-16-11-31-87(54)61(96)39-112-32-12-17-56(91)50(21-26-64(101)102)85-69(109)46(20-25-63(99)100)37-59(94)52(23-28-66(105)106)86-70(110)45(19-24-62(97)98)36-58(93)51(81-43(5)88)22-27-65(103)104/h9,12-13,33-38,57-58,62-65,71-74,80-81H,8,10-11,14-32,39-56,59-61H2,1-7H3,(H32-,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,134,137,138,139,140,141,144,145,146,147,148,149);41-42,44-47,49-54H,7-40H2,1-6H3,(H,80,107)(H,81,88)(H,82,111)(H,83,95)(H,84,108)(H,85,109)(H,86,110)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H4,74,75,78)(H4,76,77,79)/t62-,63+,64+,65-,71-,72-,73-,74-,80?,81?;42-,44+,45+,46+,47-,49-,50-,51-,52-,53+,54+/m11/s1.

What are the key properties of (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?

(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 has a molecular weight of 3870.72 g/mol, XLogP of 1.06, 140 rotatable bonds, 41 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161264679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).