(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

C134H220N48O35 — CID 56953881

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 56953881) has the molecular formula C134H220N48O35 and a molecular weight of 3063.53 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 56953881
• Molecular Formula: C134H220N48O35
• Molecular Weight: 3063.53 g/mol
• Exact Mass: 3061.69
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H]1CCCCn2cc(nn2)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H]2Cc3cn(nn3)CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C134H220N48O35/c1-15-71(12)105(129(216)164-86(37-42-102(137)189)115(202)156-81(32-24-46-149-132(141)142)110(197)166-92(53-68(6)7)122(209)167-91(52-67(4)5)121(208)165-89(107(138)194)56-74-27-17-16-18-28-74)175-118(205)79-30-20-22-50-182-62-77(178-180-182)59-97(126(213)176-106(72(13)185)130(217)172-94(55-70(10)11)120(207)157-80(109(196)155-79)31-23-45-148-131(139)140)171-123(210)93(54-69(8)9)168-128(215)99(64-184)173-112(199)83(34-26-48-151-134(145)146)159-125(212)96-58-76-61-181(179-177-76)49-21-19-29-78(108(195)161-88(39-44-104(192)193)117(204)169-95(57-75-60-147-65-152-75)124(211)158-82(111(198)170-96)33-25-47-150-133(143)144)154-113(200)84(35-40-100(135)187)160-116(203)87(38-43-103(190)191)162-114(201)85(36-41-101(136)188)163-127(214)98(63-183)174-119(206)90(51-66(2)3)153-73(14)186/h16-18,27-28,60-62,65-72,78-99,105-106,183-185H,15,19-26,29-59,63-64H2,1-14H3,(H2,135,187)(H2,136,188)(H2,137,189)(H2,138,194)(H,147,152)(H,153,186)(H,154,200)(H,155,196)(H,156,202)(H,157,207)(H,158,211)(H,159,212)(H,160,203)(H,161,195)(H,162,201)(H,163,214)(H,164,216)(H,165,208)(H,166,197)(H,167,209)(H,168,215)(H,169,204)(H,170,198)(H,171,210)(H,172,217)(H,173,199)(H,174,206)(H,175,205)(H,176,213)(H,190,191)(H,192,193)(H4,139,140,148)(H4,141,142,149)(H4,143,144,150)(H4,145,146,151)/t71-,72+,78-,79+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,105-,106-/m0/s1
• InChIKey: QIPDOUZZOAFUNZ-QKGWDIJBSA-N
• XLogP: -13.41
• TPSA: 1343.75 Ų
• H-Bond Donors: 46
• H-Bond Acceptors: 44
• Rotatable Bonds: 82
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3063.53
LogP ≤ 5	-13.41
H-Bond Donors ≤ 5	46
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 56953881) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H]1CCCCn2cc(nn2)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H]2Cc3cn(nn3)CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is QIPDOUZZOAFUNZ-QKGWDIJBSA-N. The full InChI is InChI=1S/C134H220N48O35/c1-15-71(12)105(129(216)164-86(37-42-102(137)189)115(202)156-81(32-24-46-149-132(141)142)110(197)166-92(53-68(6)7)122(209)167-91(52-67(4)5)121(208)165-89(107(138)194)56-74-27-17-16-18-28-74)175-118(205)79-30-20-22-50-182-62-77(178-180-182)59-97(126(213)176-106(72(13)185)130(217)172-94(55-70(10)11)120(207)157-80(109(196)155-79)31-23-45-148-131(139)140)171-123(210)93(54-69(8)9)168-128(215)99(64-184)173-112(199)83(34-26-48-151-134(145)146)159-125(212)96-58-76-61-181(179-177-76)49-21-19-29-78(108(195)161-88(39-44-104(192)193)117(204)169-95(57-75-60-147-65-152-75)124(211)158-82(111(198)170-96)33-25-47-150-133(143)144)154-113(200)84(35-40-100(135)187)160-116(203)87(38-43-103(190)191)162-114(201)85(36-41-101(136)188)163-127(214)98(63-183)174-119(206)90(51-66(2)3)153-73(14)186/h16-18,27-28,60-62,65-72,78-99,105-106,183-185H,15,19-26,29-59,63-64H2,1-14H3,(H2,135,187)(H2,136,188)(H2,137,189)(H2,138,194)(H,147,152)(H,153,186)(H,154,200)(H,155,196)(H,156,202)(H,157,207)(H,158,211)(H,159,212)(H,160,203)(H,161,195)(H,162,201)(H,163,214)(H,164,216)(H,165,208)(H,166,197)(H,167,209)(H,168,215)(H,169,204)(H,170,198)(H,171,210)(H,172,217)(H,173,199)(H,174,206)(H,175,205)(H,176,213)(H,190,191)(H,192,193)(H4,139,140,148)(H4,141,142,149)(H4,143,144,150)(H4,145,146,151)/t71-,72+,78-,79+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,105-,106-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 3063.53 g/mol, XLogP of -13.41, 82 rotatable bonds, 46 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 56953881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).