Question 1

What is the IUPAC name of 4-[[2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[2-[2-[3-[[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-oxopropyl]disulfanyl]-1-[2-[1-[[2-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]-1-oxopropan-2-yl]hydrazinyl]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-(1-oxopropan-2-ylamino)ethyl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The IUPAC name of 4-[[2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[2-[2-[3-[[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-oxopropyl]disulfanyl]-1-[2-[1-[[2-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]-1-oxopropan-2-yl]hydrazinyl]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-(1-oxopropan-2-ylamino)ethyl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 123360664) is 4-[[2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[2-[2-[3-[[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-oxopropyl]disulfanyl]-1-[2-[1-[[2-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]-1-oxopropan-2-yl]hydrazinyl]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-(1-oxopropan-2-ylamino)ethyl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Question 2

What is the SMILES notation for 4-[[2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[2-[2-[3-[[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-oxopropyl]disulfanyl]-1-[2-[1-[[2-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]-1-oxopropan-2-yl]hydrazinyl]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-(1-oxopropan-2-ylamino)ethyl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The canonical SMILES for 4-[[2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[2-[2-[3-[[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-oxopropyl]disulfanyl]-1-[2-[1-[[2-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]-1-oxopropan-2-yl]hydrazinyl]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-(1-oxopropan-2-ylamino)ethyl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C(C)NNC(CSSCC(C=O)NC(=O)C(C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)N)C(=O)NNC(CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C)C=O.

Question 3

What is the InChIKey of 4-[[2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[2-[2-[3-[[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-oxopropyl]disulfanyl]-1-[2-[1-[[2-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]-1-oxopropan-2-yl]hydrazinyl]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-(1-oxopropan-2-ylamino)ethyl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The InChIKey is NLTYFKUDGIJXLT-WNXIFBITSA-N. The full InChI is InChI=1S/C157H241N49O56S2/c1-79(2)129(130(163)237)199-149(256)101(57-84-23-8-7-9-24-84)195-151(258)109-31-20-54-204(109)120(220)73-170-112(212)65-172-140(247)107(76-209)198-147(254)104(62-126(231)232)187-119(219)72-176-137(244)97(44-47-123(225)226)201-203-150(257)108(202-200-83(6)133(240)193-102(60-124(227)228)139(246)178-70-115(215)183-93(30-19-53-169-157(166)167)142(249)188-90(25-10-14-48-158)134(241)173-69-116(216)184-96(43-46-122(223)224)144(251)197-106(64-128(235)236)155(262)206-56-22-32-110(206)152(259)191-94(27-12-16-50-160)143(250)194-99(58-85-34-38-88(210)39-35-85)138(245)177-66-113(213)179-80(3)74-207)78-264-263-77-87(75-208)181-132(239)82(5)180-145(252)103(61-125(229)230)186-118(218)71-174-135(242)91(29-18-52-168-156(164)165)189-141(248)92(26-11-15-49-159)182-114(214)68-175-136(243)95(42-45-121(221)222)190-148(255)105(63-127(233)234)196-153(260)111-33-21-55-205(111)154(261)98(28-13-17-51-161)192-146(253)100(59-86-36-40-89(211)41-37-86)185-117(217)67-171-131(238)81(4)162/h7-9,23-24,34-41,74-75,79-83,87,90-111,129,200-202,209-211H,10-22,25-33,42-73,76-78,158-162H2,1-6H3,(H2,163,237)(H,170,212)(H,171,238)(H,172,247)(H,173,241)(H,174,242)(H,175,243)(H,176,244)(H,177,245)(H,178,246)(H,179,213)(H,180,252)(H,181,239)(H,182,214)(H,183,215)(H,184,216)(H,185,217)(H,186,218)(H,187,219)(H,188,249)(H,189,248)(H,190,255)(H,191,259)(H,192,253)(H,193,240)(H,194,250)(H,195,258)(H,196,260)(H,197,251)(H,198,254)(H,199,256)(H,203,257)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H4,164,165,168)(H4,166,167,169)/t80?,81-,82?,83?,87?,90?,91-,92?,93-,94-,95?,96?,97?,98-,99-,100-,101-,102-,103-,104?,105-,106-,107-,108?,109-,110-,111-,129-/m0/s1.

Question 4

What are the key properties of 4-[[2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[2-[2-[3-[[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-oxopropyl]disulfanyl]-1-[2-[1-[[2-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]-1-oxopropan-2-yl]hydrazinyl]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-(1-oxopropan-2-ylamino)ethyl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

4-[[2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[2-[2-[3-[[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-oxopropyl]disulfanyl]-1-[2-[1-[[2-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]-1-oxopropan-2-yl]hydrazinyl]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-(1-oxopropan-2-ylamino)ethyl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 3775.08 g/mol, XLogP of -22.52, 128 rotatable bonds, 57 hydrogen bond donors, and 60 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 4-[[2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[2-[2-[3-[[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-oxopropyl]disulfanyl]-1-[2-[1-[[2-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]-1-oxopropan-2-yl]hydrazinyl]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-(1-oxopropan-2-ylamino)ethyl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123360664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	3775.08
LogP ≤ 5	-22.52
H-Bond Donors ≤ 5	57
H-Bond Acceptors ≤ 10	60

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	4-[[2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[2-[2-[3-[[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-oxopropyl]disulfanyl]-1-[2-[1-[[2-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]-1-oxopropan-2-yl]hydrazinyl]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-(1-oxopropan-2-ylamino)ethyl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	123360664
Molecular Formula	C157H241N49O56S2
Molecular Weight	3775.08 g/mol
Exact Mass	3772.70
IUPAC Name	4-[[2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[2-[2-[3-[[2-[2-[[(2S)-2-[[2-[[(2S)-2-[[6-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-oxopropyl]disulfanyl]-1-[2-[1-[[2-[[1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]-1-oxopropan-2-yl]hydrazinyl]propanoylamino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-(1-oxopropan-2-ylamino)ethyl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C(C)NNC(CSSCC(C=O)NC(=O)C(C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)N)C(=O)NNC(CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C)C=O
InChI	InChI=1S/C157H241N49O56S2/c1-79(2)129(130(163)237)199-149(256)101(57-84-23-8-7-9-24-84)195-151(258)109-31-20-54-204(109)120(220)73-170-112(212)65-172-140(247)107(76-209)198-147(254)104(62-126(231)232)187-119(219)72-176-137(244)97(44-47-123(225)226)201-203-150(257)108(202-200-83(6)133(240)193-102(60-124(227)228)139(246)178-70-115(215)183-93(30-19-53-169-157(166)167)142(249)188-90(25-10-14-48-158)134(241)173-69-116(216)184-96(43-46-122(223)224)144(251)197-106(64-128(235)236)155(262)206-56-22-32-110(206)152(259)191-94(27-12-16-50-160)143(250)194-99(58-85-34-38-88(210)39-35-85)138(245)177-66-113(213)179-80(3)74-207)78-264-263-77-87(75-208)181-132(239)82(5)180-145(252)103(61-125(229)230)186-118(218)71-174-135(242)91(29-18-52-168-156(164)165)189-141(248)92(26-11-15-49-159)182-114(214)68-175-136(243)95(42-45-121(221)222)190-148(255)105(63-127(233)234)196-153(260)111-33-21-55-205(111)154(261)98(28-13-17-51-161)192-146(253)100(59-86-36-40-89(211)41-37-86)185-117(217)67-171-131(238)81(4)162/h7-9,23-24,34-41,74-75,79-83,87,90-111,129,200-202,209-211H,10-22,25-33,42-73,76-78,158-162H2,1-6H3,(H2,163,237)(H,170,212)(H,171,238)(H,172,247)(H,173,241)(H,174,242)(H,175,243)(H,176,244)(H,177,245)(H,178,246)(H,179,213)(H,180,252)(H,181,239)(H,182,214)(H,183,215)(H,184,216)(H,185,217)(H,186,218)(H,187,219)(H,188,249)(H,189,248)(H,190,255)(H,191,259)(H,192,253)(H,193,240)(H,194,250)(H,195,258)(H,196,260)(H,197,251)(H,198,254)(H,199,256)(H,203,257)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H4,164,165,168)(H4,166,167,169)/t80?,81-,82?,83?,87?,90?,91-,92?,93-,94-,95?,96?,97?,98-,99-,100-,101-,102-,103-,104?,105-,106-,107-,108?,109-,110-,111-,129-/m0/s1
InChIKey	NLTYFKUDGIJXLT-WNXIFBITSA-N
XLogP	-22.52
TPSA	1689.34 Å²
H-Bond Donors	57
H-Bond Acceptors	60
Rotatable Bonds	128
Heavy Atoms	264
Complexity	—