Question 1

What is the IUPAC name of (4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The IUPAC name of (4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 155511473) is (4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Question 2

What is the SMILES notation for (4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The canonical SMILES for (4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O.

Question 3

What is the InChIKey of (4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The InChIKey is DPSDMPGMVRFNHP-NRSMEBEUSA-N. The full InChI is InChI=1S/C138H217N41O36S2/c1-15-71(9)107(129(209)154-63-103(189)157-91(57-79-39-43-82(185)44-40-79)119(199)162-89(47-48-104(190)191)117(197)159-86(36-27-51-151-136(144)145)113(193)158-87(37-28-52-152-137(146)147)115(195)165-92(58-80-41-45-83(186)46-42-80)121(201)167-97(61-102(142)188)124(204)172-100(66-217)128(208)179-111(75(13)183)135(215)171-98(64-180)112(143)192)175-125(205)90(54-68(3)4)164-114(194)84(34-23-25-49-139)160-123(203)96(60-101(141)187)168-122(202)95(59-81-62-150-67-155-81)166-116(196)88(38-29-53-153-138(148)149)161-120(200)93(55-77-30-19-17-20-31-77)170-134(214)110(74(12)182)177-126(206)94(56-78-32-21-18-22-33-78)169-130(210)105(69(5)6)174-132(212)108(72(10)16-2)176-131(211)106(70(7)8)173-118(198)85(35-24-26-50-140)163-133(213)109(73(11)181)178-127(207)99(65-216)156-76(14)184/h17-22,30-33,39-46,62,67-75,84-100,105-111,180-183,185-186,216-217H,15-16,23-29,34-38,47-61,63-66,139-140H2,1-14H3,(H2,141,187)(H2,142,188)(H2,143,192)(H,150,155)(H,154,209)(H,156,184)(H,157,189)(H,158,193)(H,159,197)(H,160,203)(H,161,200)(H,162,199)(H,163,213)(H,164,194)(H,165,195)(H,166,196)(H,167,201)(H,168,202)(H,169,210)(H,170,214)(H,171,215)(H,172,204)(H,173,198)(H,174,212)(H,175,205)(H,176,211)(H,177,206)(H,178,207)(H,179,208)(H,190,191)(H4,144,145,151)(H4,146,147,152)(H4,148,149,153)/t71-,72-,73+,74+,75+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,105-,106-,107-,108-,109-,110-,111-/m0/s1.

Question 4

What are the key properties of (4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

(4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 3090.64 g/mol, XLogP of -12.30, 101 rotatable bonds, 49 hydrogen bond donors, and 43 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155511473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	3090.64
LogP ≤ 5	-12.30
H-Bond Donors ≤ 5	49
H-Bond Acceptors ≤ 10	43

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	(4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	155511473
Molecular Formula	C138H217N41O36S2
Molecular Weight	3090.64 g/mol
Exact Mass	3088.59
IUPAC Name	(4S)-4-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChI	InChI=1S/C138H217N41O36S2/c1-15-71(9)107(129(209)154-63-103(189)157-91(57-79-39-43-82(185)44-40-79)119(199)162-89(47-48-104(190)191)117(197)159-86(36-27-51-151-136(144)145)113(193)158-87(37-28-52-152-137(146)147)115(195)165-92(58-80-41-45-83(186)46-42-80)121(201)167-97(61-102(142)188)124(204)172-100(66-217)128(208)179-111(75(13)183)135(215)171-98(64-180)112(143)192)175-125(205)90(54-68(3)4)164-114(194)84(34-23-25-49-139)160-123(203)96(60-101(141)187)168-122(202)95(59-81-62-150-67-155-81)166-116(196)88(38-29-53-153-138(148)149)161-120(200)93(55-77-30-19-17-20-31-77)170-134(214)110(74(12)182)177-126(206)94(56-78-32-21-18-22-33-78)169-130(210)105(69(5)6)174-132(212)108(72(10)16-2)176-131(211)106(70(7)8)173-118(198)85(35-24-26-50-140)163-133(213)109(73(11)181)178-127(207)99(65-216)156-76(14)184/h17-22,30-33,39-46,62,67-75,84-100,105-111,180-183,185-186,216-217H,15-16,23-29,34-38,47-61,63-66,139-140H2,1-14H3,(H2,141,187)(H2,142,188)(H2,143,192)(H,150,155)(H,154,209)(H,156,184)(H,157,189)(H,158,193)(H,159,197)(H,160,203)(H,161,200)(H,162,199)(H,163,213)(H,164,194)(H,165,195)(H,166,196)(H,167,201)(H,168,202)(H,169,210)(H,170,214)(H,171,215)(H,172,204)(H,173,198)(H,174,212)(H,175,205)(H,176,211)(H,177,206)(H,178,207)(H,179,208)(H,190,191)(H4,144,145,151)(H4,146,147,152)(H4,148,149,153)/t71-,72-,73+,74+,75+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,105-,106-,107-,108-,109-,110-,111-/m0/s1
InChIKey	DPSDMPGMVRFNHP-NRSMEBEUSA-N
XLogP	-12.30
TPSA	1281.87 Å²
H-Bond Donors	49
H-Bond Acceptors	43
Rotatable Bonds	101
Heavy Atoms	217
Complexity	—