Question 1

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid?

Accepted Answer

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid (CID 172982295) is (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid.

Question 2

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid?

Accepted Answer

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid is C/C(=N\O)C(C)(C)NOCCNC(C)(C)/C(CCNC(=O)CCCCCC(=O)O)=N/O.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)[C@@H](C)O)C(=O)CNC(=O)CCN(CCC(=O)NCC(=O)N(CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)[C@@H](C)O)CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)[C@@H](C)O)C(=O)CNC(=O)CCCCCC(=O)NCC/C(=N\O)C(C)(C)NCCONC(C)(C)/C(C)=N/O)[C@@H](C)O)C(=O)O.

Question 3

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid?

Accepted Answer

The InChIKey is FWVHYZAUKGRIGX-JOLBEFQVSA-N. The full InChI is InChI=1S/C172H299N51O54.C20H39N5O6/c1-106(224)143(151(247)198-111(33-13-17-58-173)155(251)220-76-29-45-123(220)159(255)216-72-25-41-119(216)147(243)202-115(163(259)260)37-21-62-190-167(177)178)206-136(236)102-273-95-91-269-86-67-186-130(230)52-80-213(81-53-131(231)187-68-87-270-92-96-274-103-137(237)207-144(107(2)225)152(248)199-112(34-14-18-59-174)156(252)221-77-30-46-124(221)160(256)217-73-26-42-120(217)148(244)203-116(164(261)262)38-22-63-191-168(179)180)141(241)100-195-134(234)56-84-215(140(240)99-194-129(229)50-12-10-11-49-128(228)185-66-51-127(211-268)172(8,9)197-71-90-277-212-171(6,7)110(5)210-267)85-57-135(235)196-101-142(242)214(82-54-132(232)188-69-88-271-93-97-275-104-138(238)208-145(108(3)226)153(249)200-113(35-15-19-60-175)157(253)222-78-31-47-125(222)161(257)218-74-27-43-121(218)149(245)204-117(165(263)264)39-23-64-192-169(181)182)83-55-133(233)189-70-89-272-94-98-276-105-139(239)209-146(109(4)227)154(250)201-114(36-16-20-61-176)158(254)223-79-32-48-126(223)162(258)219-75-28-44-122(219)150(246)205-118(166(265)266)40-24-65-193-170(183)184;1-15(23-29)19(2,3)25-31-14-13-22-20(4,5)16(24-30)11-12-21-17(26)9-7-6-8-10-18(27)28/h106-109,111-126,143-146,197,212,224-227,267-268H,10-105,173-176H2,1-9H3,(H,185,228)(H,186,230)(H,187,231)(H,188,232)(H,189,233)(H,194,229)(H,195,234)(H,196,235)(H,198,247)(H,199,248)(H,200,249)(H,201,250)(H,202,243)(H,203,244)(H,204,245)(H,205,246)(H,206,236)(H,207,237)(H,208,238)(H,209,239)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,177,178,190)(H4,179,180,191)(H4,181,182,192)(H4,183,184,193);22,25,29-30H,6-14H2,1-5H3,(H,21,26)(H,27,28)/b210-110+,211-127+;23-15+,24-16+/t106-,107-,108-,109-,111+,112+,113+,114+,115+,116+,117+,118+,119-,120+,121+,122+,123+,124+,125+,126+,143+,144+,145+,146+;/m1./s1.

Question 4

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid?

Accepted Answer

(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid has a molecular weight of 4391.15 g/mol, XLogP of -14.38, 158 rotatable bonds, 54 hydrogen bond donors, and 71 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 172982295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid
PubChem CID	172982295
Molecular Formula	C192H338N56O60
Molecular Weight	4391.15 g/mol
Exact Mass	4388.51
IUPAC Name	(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid
SMILES	C/C(=N\O)C(C)(C)NOCCNC(C)(C)/C(CCNC(=O)CCCCCC(=O)O)=N/O.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCN(CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)[C@@H](C)O)C(=O)CNC(=O)CCN(CCC(=O)NCC(=O)N(CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)[C@@H](C)O)CCC(=O)NCCOCCOCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O)[C@@H](C)O)C(=O)CNC(=O)CCCCCC(=O)NCC/C(=N\O)C(C)(C)NCCONC(C)(C)/C(C)=N/O)[C@@H](C)O)C(=O)O
InChI	InChI=1S/C172H299N51O54.C20H39N5O6/c1-106(224)143(151(247)198-111(33-13-17-58-173)155(251)220-76-29-45-123(220)159(255)216-72-25-41-119(216)147(243)202-115(163(259)260)37-21-62-190-167(177)178)206-136(236)102-273-95-91-269-86-67-186-130(230)52-80-213(81-53-131(231)187-68-87-270-92-96-274-103-137(237)207-144(107(2)225)152(248)199-112(34-14-18-59-174)156(252)221-77-30-46-124(221)160(256)217-73-26-42-120(217)148(244)203-116(164(261)262)38-22-63-191-168(179)180)141(241)100-195-134(234)56-84-215(140(240)99-194-129(229)50-12-10-11-49-128(228)185-66-51-127(211-268)172(8,9)197-71-90-277-212-171(6,7)110(5)210-267)85-57-135(235)196-101-142(242)214(82-54-132(232)188-69-88-271-93-97-275-104-138(238)208-145(108(3)226)153(249)200-113(35-15-19-60-175)157(253)222-78-31-47-125(222)161(257)218-74-27-43-121(218)149(245)204-117(165(263)264)39-23-64-192-169(181)182)83-55-133(233)189-70-89-272-94-98-276-105-139(239)209-146(109(4)227)154(250)201-114(36-16-20-61-176)158(254)223-79-32-48-126(223)162(258)219-75-28-44-122(219)150(246)205-118(166(265)266)40-24-65-193-170(183)184;1-15(23-29)19(2,3)25-31-14-13-22-20(4,5)16(24-30)11-12-21-17(26)9-7-6-8-10-18(27)28/h106-109,111-126,143-146,197,212,224-227,267-268H,10-105,173-176H2,1-9H3,(H,185,228)(H,186,230)(H,187,231)(H,188,232)(H,189,233)(H,194,229)(H,195,234)(H,196,235)(H,198,247)(H,199,248)(H,200,249)(H,201,250)(H,202,243)(H,203,244)(H,204,245)(H,205,246)(H,206,236)(H,207,237)(H,208,238)(H,209,239)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,177,178,190)(H4,179,180,191)(H4,181,182,192)(H4,183,184,193);22,25,29-30H,6-14H2,1-5H3,(H,21,26)(H,27,28)/b210-110+,211-127+;23-15+,24-16+/t106-,107-,108-,109-,111+,112+,113+,114+,115+,116+,117+,118+,119-,120+,121+,122+,123+,124+,125+,126+,143+,144+,145+,146+;/m1./s1
InChIKey	FWVHYZAUKGRIGX-JOLBEFQVSA-N
XLogP	-14.38
TPSA	1724.39 Å²
H-Bond Donors	54
H-Bond Acceptors	71
Rotatable Bonds	158
Heavy Atoms	308
Complexity	—

Rule	Value
MW ≤ 500	4391.15
LogP ≤ 5	-14.38
H-Bond Donors ≤ 5	54
H-Bond Acceptors ≤ 10	71

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions