Question 1

What is the IUPAC name of 5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

Accepted Answer

The IUPAC name of 5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 166603938) is 5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Question 2

What is the SMILES notation for 5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

Accepted Answer

The canonical SMILES for 5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(N)=O)C(C)O)C(C)C)C(C)CC)C(C)C)C(C)CC)C(C)CC.

Question 3

What is the InChIKey of 5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

Accepted Answer

The InChIKey is OLDRJRYLWDWXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C226H376N64O59S.C2HF3O2/c1-20-129(16)181(285-199(323)142(68-42-48-91-232)258-196(320)149(78-82-174(300)301)266-190(314)139(65-39-45-88-229)264-213(337)164(121-292)281-194(318)140(66-40-46-89-230)257-191(315)143(69-49-92-247-221(236)237)263-206(330)157(112-134-57-29-24-30-58-134)275-208(332)159(114-136-61-33-26-34-62-136)276-210(334)161(116-177(306)307)256-173(299)118-252-187(311)152(107-123(4)5)271-203(327)153(108-124(6)7)255-171(297)85-99-346-101-103-348-105-106-349-104-102-347-100-97-246-170(296)76-36-35-75-167-185-165(122-350-167)282-226(345)289-185)215(339)253-119-172(298)254-137(63-37-43-86-227)188(312)265-150(79-83-175(302)303)197(321)274-156(111-133-55-27-23-28-56-133)205(329)261-138(64-38-44-87-228)189(313)259-145(71-51-94-249-223(240)241)201(325)287-183(131(18)22-3)218(342)283-179(127(12)13)216(340)269-148(77-81-168(233)294)195(319)260-146(72-52-95-250-224(242)243)200(324)286-182(130(17)21-2)217(341)268-141(67-41-47-90-231)192(316)279-162(117-178(308)309)211(335)277-158(113-135-59-31-25-32-60-135)207(331)272-154(109-125(8)9)204(328)262-144(70-50-93-248-222(238)239)193(317)278-160(115-169(234)295)209(333)273-155(110-126(10)11)212(336)284-180(128(14)15)220(344)290-98-54-74-166(290)214(338)267-147(73-53-96-251-225(244)245)202(326)288-184(132(19)293)219(343)270-151(80-84-176(304)305)198(322)280-163(120-291)186(235)310;3-2(4,5)1(6)7/h23-34,55-62,123-132,137-167,179-185,291-293H,20-22,35-54,63-122,227-232H2,1-19H3,(H2,233,294)(H2,234,295)(H2,235,310)(H,246,296)(H,252,311)(H,253,339)(H,254,298)(H,255,297)(H,256,299)(H,257,315)(H,258,320)(H,259,313)(H,260,319)(H,261,329)(H,262,328)(H,263,330)(H,264,337)(H,265,312)(H,266,314)(H,267,338)(H,268,341)(H,269,340)(H,270,343)(H,271,327)(H,272,331)(H,273,333)(H,274,321)(H,275,332)(H,276,334)(H,277,335)(H,278,317)(H,279,316)(H,280,322)(H,281,318)(H,283,342)(H,284,336)(H,285,323)(H,286,324)(H,287,325)(H,288,326)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H4,236,237,247)(H4,238,239,248)(H4,240,241,249)(H4,242,243,250)(H4,244,245,251)(H2,282,289,345);(H,6,7).

Question 4

What are the key properties of 5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

Accepted Answer

5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 5079.97 g/mol, XLogP of -14.14, 182 rotatable bonds, 72 hydrogen bond donors, and 67 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166603938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID	166603938
Molecular Formula	C228H377F3N64O61S
Molecular Weight	5079.97 g/mol
Exact Mass	5076.80
IUPAC Name	5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILES	O=C(O)C(F)(F)F.[H]/N=C(\N)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(N)=O)C(C)O)C(C)C)C(C)CC)C(C)C)C(C)CC)C(C)CC
InChI	InChI=1S/C226H376N64O59S.C2HF3O2/c1-20-129(16)181(285-199(323)142(68-42-48-91-232)258-196(320)149(78-82-174(300)301)266-190(314)139(65-39-45-88-229)264-213(337)164(121-292)281-194(318)140(66-40-46-89-230)257-191(315)143(69-49-92-247-221(236)237)263-206(330)157(112-134-57-29-24-30-58-134)275-208(332)159(114-136-61-33-26-34-62-136)276-210(334)161(116-177(306)307)256-173(299)118-252-187(311)152(107-123(4)5)271-203(327)153(108-124(6)7)255-171(297)85-99-346-101-103-348-105-106-349-104-102-347-100-97-246-170(296)76-36-35-75-167-185-165(122-350-167)282-226(345)289-185)215(339)253-119-172(298)254-137(63-37-43-86-227)188(312)265-150(79-83-175(302)303)197(321)274-156(111-133-55-27-23-28-56-133)205(329)261-138(64-38-44-87-228)189(313)259-145(71-51-94-249-223(240)241)201(325)287-183(131(18)22-3)218(342)283-179(127(12)13)216(340)269-148(77-81-168(233)294)195(319)260-146(72-52-95-250-224(242)243)200(324)286-182(130(17)21-2)217(341)268-141(67-41-47-90-231)192(316)279-162(117-178(308)309)211(335)277-158(113-135-59-31-25-32-60-135)207(331)272-154(109-125(8)9)204(328)262-144(70-50-93-248-222(238)239)193(317)278-160(115-169(234)295)209(333)273-155(110-126(10)11)212(336)284-180(128(14)15)220(344)290-98-54-74-166(290)214(338)267-147(73-53-96-251-225(244)245)202(326)288-184(132(19)293)219(343)270-151(80-84-176(304)305)198(322)280-163(120-291)186(235)310;3-2(4,5)1(6)7/h23-34,55-62,123-132,137-167,179-185,291-293H,20-22,35-54,63-122,227-232H2,1-19H3,(H2,233,294)(H2,234,295)(H2,235,310)(H,246,296)(H,252,311)(H,253,339)(H,254,298)(H,255,297)(H,256,299)(H,257,315)(H,258,320)(H,259,313)(H,260,319)(H,261,329)(H,262,328)(H,263,330)(H,264,337)(H,265,312)(H,266,314)(H,267,338)(H,268,341)(H,269,340)(H,270,343)(H,271,327)(H,272,331)(H,273,333)(H,274,321)(H,275,332)(H,276,334)(H,277,335)(H,278,317)(H,279,316)(H,280,322)(H,281,318)(H,283,342)(H,284,336)(H,285,323)(H,286,324)(H,287,325)(H,288,326)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H4,236,237,247)(H4,238,239,248)(H4,240,241,249)(H4,242,243,250)(H4,244,245,251)(H2,282,289,345);(H,6,7)
InChIKey	OLDRJRYLWDWXEW-UHFFFAOYSA-N
XLogP	-14.14
TPSA	2054.44 Å²
H-Bond Donors	72
H-Bond Acceptors	67
Rotatable Bonds	182
Heavy Atoms	357
Complexity	—

Rule	Value
MW ≤ 500	5079.97
LogP ≤ 5	-14.14
H-Bond Donors ≤ 5	72
H-Bond Acceptors ≤ 10	67

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions