Question 1

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoic acid?

Accepted Answer

The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoic acid (CID 157010422) is (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoic acid.

Question 2

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoic acid?

Accepted Answer

The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C.

Question 3

What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoic acid?

Accepted Answer

The InChIKey is WZUOVHJVMOFTIV-QNFBJUKVSA-N. The full InChI is InChI=1S/C148H239N45O48S8/c1-12-70(6)112(146(240)241)186-125(219)83(30-21-45-159-148(156)157)168-127(221)89(52-103(153)201)174-133(227)95(64-246)182-126(220)86(49-68(2)3)172-132(226)94(63-245)180-124(218)84(38-40-102(152)200)170-137(231)99-31-22-46-191(99)108(206)58-164-140(234)111(69(4)5)185-136(230)98(67-249)181-121(215)81(27-16-18-42-149)167-106(204)56-162-119(213)80(29-20-44-158-147(154)155)166-105(203)55-160-104(202)54-161-120(214)92(61-243)178-135(229)97(66-248)184-143(237)113(72(8)195)187-117(211)71(7)165-131(225)93(62-244)179-122(216)82(28-17-19-43-150)169-130(224)91(59-194)177-123(217)85(39-41-109(207)208)171-141(235)114(73(9)196)188-129(223)88(51-77-34-36-78(199)37-35-77)175-139(233)101-33-24-48-193(101)145(239)90(53-110(209)210)176-142(236)115(74(10)197)190-144(238)116(75(11)198)189-128(222)87(50-76-25-14-13-15-26-76)173-134(228)96(65-247)183-138(232)100-32-23-47-192(100)107(205)57-163-118(212)79(151)60-242/h13-15,25-26,34-37,68-75,79-101,111-116,194-199,242-249H,12,16-24,27-33,38-67,149-151H2,1-11H3,(H2,152,200)(H2,153,201)(H,160,202)(H,161,214)(H,162,213)(H,163,212)(H,164,234)(H,165,225)(H,166,203)(H,167,204)(H,168,221)(H,169,224)(H,170,231)(H,171,235)(H,172,226)(H,173,228)(H,174,227)(H,175,233)(H,176,236)(H,177,217)(H,178,229)(H,179,216)(H,180,218)(H,181,215)(H,182,220)(H,183,232)(H,184,237)(H,185,230)(H,186,219)(H,187,211)(H,188,223)(H,189,222)(H,190,238)(H,207,208)(H,209,210)(H,240,241)(H4,154,155,158)(H4,156,157,159)/t70-,71-,72+,73+,74+,75+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,111-,112-,113-,114-,115-,116-/m0/s1.

Question 4

What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoic acid?

Accepted Answer

(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 3673.34 g/mol, XLogP of -21.26, 114 rotatable bonds, 59 hydrogen bond donors, and 58 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 157010422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	3673.34
LogP ≤ 5	-21.26
H-Bond Donors ≤ 5	59
H-Bond Acceptors ≤ 10	58

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoic acid
PubChem CID	157010422
Molecular Formula	C148H239N45O48S8
Molecular Weight	3673.34 g/mol
Exact Mass	3670.54
IUPAC Name	(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C
InChI	InChI=1S/C148H239N45O48S8/c1-12-70(6)112(146(240)241)186-125(219)83(30-21-45-159-148(156)157)168-127(221)89(52-103(153)201)174-133(227)95(64-246)182-126(220)86(49-68(2)3)172-132(226)94(63-245)180-124(218)84(38-40-102(152)200)170-137(231)99-31-22-46-191(99)108(206)58-164-140(234)111(69(4)5)185-136(230)98(67-249)181-121(215)81(27-16-18-42-149)167-106(204)56-162-119(213)80(29-20-44-158-147(154)155)166-105(203)55-160-104(202)54-161-120(214)92(61-243)178-135(229)97(66-248)184-143(237)113(72(8)195)187-117(211)71(7)165-131(225)93(62-244)179-122(216)82(28-17-19-43-150)169-130(224)91(59-194)177-123(217)85(39-41-109(207)208)171-141(235)114(73(9)196)188-129(223)88(51-77-34-36-78(199)37-35-77)175-139(233)101-33-24-48-193(101)145(239)90(53-110(209)210)176-142(236)115(74(10)197)190-144(238)116(75(11)198)189-128(222)87(50-76-25-14-13-15-26-76)173-134(228)96(65-247)183-138(232)100-32-23-47-192(100)107(205)57-163-118(212)79(151)60-242/h13-15,25-26,34-37,68-75,79-101,111-116,194-199,242-249H,12,16-24,27-33,38-67,149-151H2,1-11H3,(H2,152,200)(H2,153,201)(H,160,202)(H,161,214)(H,162,213)(H,163,212)(H,164,234)(H,165,225)(H,166,203)(H,167,204)(H,168,221)(H,169,224)(H,170,231)(H,171,235)(H,172,226)(H,173,228)(H,174,227)(H,175,233)(H,176,236)(H,177,217)(H,178,229)(H,179,216)(H,180,218)(H,181,215)(H,182,220)(H,183,232)(H,184,237)(H,185,230)(H,186,219)(H,187,211)(H,188,223)(H,189,222)(H,190,238)(H,207,208)(H,209,210)(H,240,241)(H4,154,155,158)(H4,156,157,159)/t70-,71-,72+,73+,74+,75+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,111-,112-,113-,114-,115-,116-/m0/s1
InChIKey	WZUOVHJVMOFTIV-QNFBJUKVSA-N
XLogP	-21.26
TPSA	1484.35 Å²
H-Bond Donors	59
H-Bond Acceptors	58
Rotatable Bonds	114
Heavy Atoms	249
Complexity	—