Question 1

What is the IUPAC name of [(2R,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

Accepted Answer

The IUPAC name of [(2R,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (CID 56680338) is [(2R,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate.

Question 2

What is the SMILES notation for [(2R,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

Accepted Answer

The canonical SMILES for [(2R,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O.

Question 3

What is the InChIKey of [(2R,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

Accepted Answer

The InChIKey is ABVRDLWLESUJPR-NMOXAQNZSA-N. The full InChI is InChI=1S/C197H304N53O49PS/c1-15-108(6)157(187(286)218-103-155(259)242-156(107(4)5)186(285)217-102-154(258)220-111(9)190(289)247-88-43-63-146(247)161(208)260)243-163(262)110(8)222-188(287)158(113(11)252)244-177(276)138(74-76-153(207)257)235-184(283)148-65-45-90-249(148)192(291)144(96-118-51-23-18-24-52-118)240-189(288)159(114(12)253)245-181(280)143(98-120-101-213-105-219-120)238-180(279)142(95-117-49-21-17-22-50-117)237-174(273)133(232-179(278)140(93-106(2)3)239-185(284)149-66-46-91-250(149)193(292)160(115(13)299-300(294,295)296)246-182(281)145(104-251)241-175(274)137(73-75-152(206)256)233-176(275)139(77-92-301-14)224-164(263)119-67-70-123-126(97-119)197(298-194(123)293)124-71-68-121(254)99-150(124)297-151-100-122(255)69-72-125(151)197)60-32-40-85-214-162(261)109(7)221-178(277)141(94-116-47-19-16-20-48-116)236-173(272)132(58-30-38-83-203)229-172(271)136(62-42-87-216-196(211)212)231-169(268)131(57-29-37-82-202)227-168(267)130(56-28-36-81-201)228-170(269)134(59-31-39-84-204)234-183(282)147-64-44-89-248(147)191(290)112(10)223-166(265)128(54-26-34-79-199)226-171(270)135(61-41-86-215-195(209)210)230-167(266)129(55-27-35-80-200)225-165(264)127(205)53-25-33-78-198/h16-24,47-52,67-72,97,99-101,105-115,127-149,156-160,251-255H,15,25-46,53-66,73-96,98,102-104,198-205H2,1-14H3,(H2,206,256)(H2,207,257)(H2,208,260)(H,213,219)(H,214,261)(H,217,285)(H,218,286)(H,220,258)(H,221,277)(H,222,287)(H,223,265)(H,224,263)(H,225,264)(H,226,270)(H,227,267)(H,228,269)(H,229,271)(H,230,266)(H,231,268)(H,232,278)(H,233,275)(H,234,282)(H,235,283)(H,236,272)(H,237,273)(H,238,279)(H,239,284)(H,240,288)(H,241,274)(H,242,259)(H,243,262)(H,244,276)(H,245,280)(H,246,281)(H4,209,210,215)(H4,211,212,216)(H2,294,295,296)/t108-,109-,110-,111-,112-,113+,114+,115+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,156-,157-,158-,159-,160-/m0/s1.

Question 4

What are the key properties of [(2R,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

Accepted Answer

[(2R,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 4261.96 g/mol, XLogP of -10.85, 133 rotatable bonds, 55 hydrogen bond donors, and 59 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(2R,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 56680338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	4261.96
LogP ≤ 5	-10.85
H-Bond Donors ≤ 5	55
H-Bond Acceptors ≤ 10	59

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	[(2R,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
PubChem CID	56680338
Molecular Formula	C197H304N53O49PS
Molecular Weight	4261.96 g/mol
Exact Mass	4259.24
IUPAC Name	[(2R,3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O
InChI	InChI=1S/C197H304N53O49PS/c1-15-108(6)157(187(286)218-103-155(259)242-156(107(4)5)186(285)217-102-154(258)220-111(9)190(289)247-88-43-63-146(247)161(208)260)243-163(262)110(8)222-188(287)158(113(11)252)244-177(276)138(74-76-153(207)257)235-184(283)148-65-45-90-249(148)192(291)144(96-118-51-23-18-24-52-118)240-189(288)159(114(12)253)245-181(280)143(98-120-101-213-105-219-120)238-180(279)142(95-117-49-21-17-22-50-117)237-174(273)133(232-179(278)140(93-106(2)3)239-185(284)149-66-46-91-250(149)193(292)160(115(13)299-300(294,295)296)246-182(281)145(104-251)241-175(274)137(73-75-152(206)256)233-176(275)139(77-92-301-14)224-164(263)119-67-70-123-126(97-119)197(298-194(123)293)124-71-68-121(254)99-150(124)297-151-100-122(255)69-72-125(151)197)60-32-40-85-214-162(261)109(7)221-178(277)141(94-116-47-19-16-20-48-116)236-173(272)132(58-30-38-83-203)229-172(271)136(62-42-87-216-196(211)212)231-169(268)131(57-29-37-82-202)227-168(267)130(56-28-36-81-201)228-170(269)134(59-31-39-84-204)234-183(282)147-64-44-89-248(147)191(290)112(10)223-166(265)128(54-26-34-79-199)226-171(270)135(61-41-86-215-195(209)210)230-167(266)129(55-27-35-80-200)225-165(264)127(205)53-25-33-78-198/h16-24,47-52,67-72,97,99-101,105-115,127-149,156-160,251-255H,15,25-46,53-66,73-96,98,102-104,198-205H2,1-14H3,(H2,206,256)(H2,207,257)(H2,208,260)(H,213,219)(H,214,261)(H,217,285)(H,218,286)(H,220,258)(H,221,277)(H,222,287)(H,223,265)(H,224,263)(H,225,264)(H,226,270)(H,227,267)(H,228,269)(H,229,271)(H,230,266)(H,231,268)(H,232,278)(H,233,275)(H,234,282)(H,235,283)(H,236,272)(H,237,273)(H,238,279)(H,239,284)(H,240,288)(H,241,274)(H,242,259)(H,243,262)(H,244,276)(H,245,280)(H,246,281)(H4,209,210,215)(H4,211,212,216)(H2,294,295,296)/t108-,109-,110-,111-,112-,113+,114+,115+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,156-,157-,158-,159-,160-/m0/s1
InChIKey	ABVRDLWLESUJPR-NMOXAQNZSA-N
XLogP	-10.85
TPSA	1647.59 Å²
H-Bond Donors	55
H-Bond Acceptors	59
Rotatable Bonds	133
Heavy Atoms	301
Complexity	—