Question 1

What is the IUPAC name of 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

Accepted Answer

The IUPAC name of 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 171346559) is 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Question 2

What is the SMILES notation for 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

Accepted Answer

The canonical SMILES for 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC.

Question 3

What is the InChIKey of 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

Accepted Answer

The InChIKey is YEVYIJBLWOAJDQ-OKIRAIBASA-N. The full InChI is InChI=1S/C242H341N59O63/c1-22-128(11)197(229(352)288-173(114-187(245)309)218(341)279-167(102-127(9)10)221(344)293-198(129(12)23-2)230(353)294-199(134(17)303)231(354)276-163(52-37-93-259-242(252)253)235(358)300-97-41-56-183(300)226(349)274-159(51-36-92-258-241(250)251)208(331)290-178(238(362)363)109-141-66-79-150(308)80-67-141)292-222(345)171(107-140-64-77-149(307)78-65-140)283-217(340)172(111-143-118-254-123-263-143)284-207(330)158(50-35-91-257-240(248)249)273-214(337)166(101-126(7)8)277-202(325)131(14)264-205(328)156(47-31-33-89-255-188(310)119-261-204(327)168(104-135-43-26-24-27-44-135)280-213(336)164(99-124(3)4)269-190(312)120-260-203(326)142-68-81-151(237(360)361)154(110-142)196-152-82-69-144(295(18)19)112-185(152)364-186-113-145(296(20)21)70-83-153(186)196)272-215(338)169(105-138-60-73-147(305)74-61-138)282-216(339)170(106-139-62-75-148(306)76-63-139)281-206(329)157(49-34-90-256-239(246)247)270-200(323)130(13)265-211(334)165(100-125(5)6)278-219(342)175(116-194(319)320)286-210(333)161(85-87-192(315)316)271-201(324)132(15)266-225(348)181-54-39-94-297(181)232(355)133(16)267-212(335)174(115-193(317)318)285-209(332)160(84-86-191(313)314)268-189(311)121-262-224(347)180-53-38-96-299(180)236(359)177(108-136-45-28-25-29-46-136)289-220(343)176(117-195(321)322)287-227(350)184-57-42-98-301(184)234(357)162(48-30-32-88-243)275-223(346)179(122-302)291-228(351)182-55-40-95-298(182)233(356)155(244)103-137-58-71-146(304)72-59-137/h24-29,43-46,58-83,110,112-113,118,123-134,155-184,197-199,302-303H,22-23,30-42,47-57,84-109,111,114-117,119-122,243-244H2,1-21H3,(H65-,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,360,361,362,363)/t128-,129-,130-,131-,132-,133-,134+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,197-,198-,199-/m0/s1.

Question 4

What are the key properties of 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

Accepted Answer

4-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 5084.74 g/mol, XLogP of -10.56, 147 rotatable bonds, 64 hydrogen bond donors, and 65 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 4-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 171346559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	5084.74
LogP ≤ 5	-10.56
H-Bond Donors ≤ 5	64
H-Bond Acceptors ≤ 10	65

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	4-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID	171346559
Molecular Formula	C242H341N59O63
Molecular Weight	5084.74 g/mol
Exact Mass	5081.53
IUPAC Name	4-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC
InChI	InChI=1S/C242H341N59O63/c1-22-128(11)197(229(352)288-173(114-187(245)309)218(341)279-167(102-127(9)10)221(344)293-198(129(12)23-2)230(353)294-199(134(17)303)231(354)276-163(52-37-93-259-242(252)253)235(358)300-97-41-56-183(300)226(349)274-159(51-36-92-258-241(250)251)208(331)290-178(238(362)363)109-141-66-79-150(308)80-67-141)292-222(345)171(107-140-64-77-149(307)78-65-140)283-217(340)172(111-143-118-254-123-263-143)284-207(330)158(50-35-91-257-240(248)249)273-214(337)166(101-126(7)8)277-202(325)131(14)264-205(328)156(47-31-33-89-255-188(310)119-261-204(327)168(104-135-43-26-24-27-44-135)280-213(336)164(99-124(3)4)269-190(312)120-260-203(326)142-68-81-151(237(360)361)154(110-142)196-152-82-69-144(295(18)19)112-185(152)364-186-113-145(296(20)21)70-83-153(186)196)272-215(338)169(105-138-60-73-147(305)74-61-138)282-216(339)170(106-139-62-75-148(306)76-63-139)281-206(329)157(49-34-90-256-239(246)247)270-200(323)130(13)265-211(334)165(100-125(5)6)278-219(342)175(116-194(319)320)286-210(333)161(85-87-192(315)316)271-201(324)132(15)266-225(348)181-54-39-94-297(181)232(355)133(16)267-212(335)174(115-193(317)318)285-209(332)160(84-86-191(313)314)268-189(311)121-262-224(347)180-53-38-96-299(180)236(359)177(108-136-45-28-25-29-46-136)289-220(343)176(117-195(321)322)287-227(350)184-57-42-98-301(184)234(357)162(48-30-32-88-243)275-223(346)179(122-302)291-228(351)182-55-40-95-298(182)233(356)155(244)103-137-58-71-146(304)72-59-137/h24-29,43-46,58-83,110,112-113,118,123-134,155-184,197-199,302-303H,22-23,30-42,47-57,84-109,111,114-117,119-122,243-244H2,1-21H3,(H65-,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,360,361,362,363)/t128-,129-,130-,131-,132-,133-,134+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,197-,198-,199-/m0/s1
InChIKey	YEVYIJBLWOAJDQ-OKIRAIBASA-N
XLogP	-10.56
TPSA	1916.39 Å²
H-Bond Donors	64
H-Bond Acceptors	65
Rotatable Bonds	147
Heavy Atoms	364
Complexity	—