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-oxobutyl]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-oxobutyl]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 58242290) 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-oxobutyl]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-oxobutyl]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-oxobutyl]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(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(C)=O)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-oxobutyl]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 JXRMAFVLPPDGLE-HMTVPSHRSA-N. The full InChI is InChI=1S/C158H243N49O56S2/c1-79(2)130(131(164)238)200-150(257)101(58-85-24-9-8-10-25-85)195-152(259)110-32-21-55-205(110)121(221)74-171-113(213)66-173-141(248)107(76-209)198-148(255)104(63-127(232)233)187-120(220)73-177-138(245)97(45-48-124(226)227)202-204-151(258)109(203-201-83(6)134(241)193-102(61-125(228)229)140(247)179-71-116(216)183-93(31-20-54-170-158(167)168)143(250)188-90(26-11-15-49-159)135(242)174-70-117(217)184-96(44-47-123(224)225)145(252)197-106(65-129(236)237)156(263)207-57-23-33-111(207)153(260)191-94(28-13-17-51-161)144(251)194-99(59-86-35-39-88(211)40-36-86)139(246)178-67-114(214)180-80(3)75-208)78-265-264-77-108(84(7)210)199-133(240)82(5)181-146(253)103(62-126(230)231)186-119(219)72-175-136(243)91(30-19-53-169-157(165)166)189-142(249)92(27-12-16-50-160)182-115(215)69-176-137(244)95(43-46-122(222)223)190-149(256)105(64-128(234)235)196-154(261)112-34-22-56-206(112)155(262)98(29-14-18-52-162)192-147(254)100(60-87-37-41-89(212)42-38-87)185-118(218)68-172-132(239)81(4)163/h8-10,24-25,35-42,75,79-83,90-112,130,201-203,209,211-212H,11-23,26-34,43-74,76-78,159-163H2,1-7H3,(H2,164,238)(H,171,213)(H,172,239)(H,173,248)(H,174,242)(H,175,243)(H,176,244)(H,177,245)(H,178,246)(H,179,247)(H,180,214)(H,181,253)(H,182,215)(H,183,216)(H,184,217)(H,185,218)(H,186,219)(H,187,220)(H,188,250)(H,189,249)(H,190,256)(H,191,260)(H,192,254)(H,193,241)(H,194,251)(H,195,259)(H,196,261)(H,197,252)(H,198,255)(H,199,240)(H,200,257)(H,204,258)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H4,165,166,169)(H4,167,168,170)/t80?,81-,82?,83?,90?,91-,92?,93-,94-,95?,96?,97?,98-,99-,100-,101-,102-,103-,104?,105-,106-,107-,108?,109?,110-,111-,112-,130-/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-oxobutyl]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-oxobutyl]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 3789.10 g/mol, XLogP of -22.13, 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-oxobutyl]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 58242290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	3789.10
LogP ≤ 5	-22.13
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-oxobutyl]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	58242290
Molecular Formula	C158H243N49O56S2
Molecular Weight	3789.10 g/mol
Exact Mass	3786.71
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-oxobutyl]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(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(C)=O)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/C158H243N49O56S2/c1-79(2)130(131(164)238)200-150(257)101(58-85-24-9-8-10-25-85)195-152(259)110-32-21-55-205(110)121(221)74-171-113(213)66-173-141(248)107(76-209)198-148(255)104(63-127(232)233)187-120(220)73-177-138(245)97(45-48-124(226)227)202-204-151(258)109(203-201-83(6)134(241)193-102(61-125(228)229)140(247)179-71-116(216)183-93(31-20-54-170-158(167)168)143(250)188-90(26-11-15-49-159)135(242)174-70-117(217)184-96(44-47-123(224)225)145(252)197-106(65-129(236)237)156(263)207-57-23-33-111(207)153(260)191-94(28-13-17-51-161)144(251)194-99(59-86-35-39-88(211)40-36-86)139(246)178-67-114(214)180-80(3)75-208)78-265-264-77-108(84(7)210)199-133(240)82(5)181-146(253)103(62-126(230)231)186-119(219)72-175-136(243)91(30-19-53-169-157(165)166)189-142(249)92(27-12-16-50-160)182-115(215)69-176-137(244)95(43-46-122(222)223)190-149(256)105(64-128(234)235)196-154(261)112-34-22-56-206(112)155(262)98(29-14-18-52-162)192-147(254)100(60-87-37-41-89(212)42-38-87)185-118(218)68-172-132(239)81(4)163/h8-10,24-25,35-42,75,79-83,90-112,130,201-203,209,211-212H,11-23,26-34,43-74,76-78,159-163H2,1-7H3,(H2,164,238)(H,171,213)(H,172,239)(H,173,248)(H,174,242)(H,175,243)(H,176,244)(H,177,245)(H,178,246)(H,179,247)(H,180,214)(H,181,253)(H,182,215)(H,183,216)(H,184,217)(H,185,218)(H,186,219)(H,187,220)(H,188,250)(H,189,249)(H,190,256)(H,191,260)(H,192,254)(H,193,241)(H,194,251)(H,195,259)(H,196,261)(H,197,252)(H,198,255)(H,199,240)(H,200,257)(H,204,258)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H4,165,166,169)(H4,167,168,170)/t80?,81-,82?,83?,90?,91-,92?,93-,94-,95?,96?,97?,98-,99-,100-,101-,102-,103-,104?,105-,106-,107-,108?,109?,110-,111-,112-,130-/m0/s1
InChIKey	JXRMAFVLPPDGLE-HMTVPSHRSA-N
XLogP	-22.13
TPSA	1689.34 Å²
H-Bond Donors	57
H-Bond Acceptors	60
Rotatable Bonds	128
Heavy Atoms	265
Complexity	—