Question 1

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

Accepted Answer

The IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 175917952) is (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Question 2

What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

Accepted Answer

The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C.

Question 3

What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

Accepted Answer

The InChIKey is CWPNYXJQYGYVGZ-DYHWIIHCSA-N. The full InChI is InChI=1S/C175H267N47O67S2/c1-13-83(9)139(217-143(256)91(178)77-290)171(284)212-103(59-80(3)4)145(258)186-72-127(236)194-113(75-223)163(276)211-111(67-136(252)253)147(260)187-70-124(233)192-94(40-49-130(240)241)149(262)195-92(27-18-20-54-176)148(261)208-108(64-122(182)231)160(273)198-95(36-45-119(179)228)154(267)214-115(78-291)165(278)216-138(82(7)8)170(283)219-141(85(11)225)169(282)189-73-125(234)191-93(39-48-129(238)239)144(257)185-74-128(237)215-142(86(12)226)174(287)222-58-24-31-118(222)168(281)202-101(28-19-21-55-177)172(285)220-56-22-29-116(220)166(279)200-96(37-46-120(180)229)153(266)213-114(76-224)164(277)207-107(63-89-69-184-79-190-89)159(272)209-109(65-123(183)232)161(274)210-110(66-135(250)251)146(259)188-71-126(235)193-112(68-137(254)255)162(275)206-105(61-87-25-16-15-17-26-87)157(270)199-97(41-50-131(242)243)150(263)197-100(44-53-134(248)249)155(268)218-140(84(10)14-2)173(286)221-57-23-30-117(221)167(280)201-99(43-52-133(246)247)151(264)196-98(42-51-132(244)245)152(265)205-106(62-88-32-34-90(227)35-33-88)158(271)204-104(60-81(5)6)156(269)203-102(175(288)289)38-47-121(181)230/h15-17,25-26,32-35,69,79-86,91-118,138-142,223-227,290-291H,13-14,18-24,27-31,36-68,70-78,176-178H2,1-12H3,(H2,179,228)(H2,180,229)(H2,181,230)(H2,182,231)(H2,183,232)(H,184,190)(H,185,257)(H,186,258)(H,187,260)(H,188,259)(H,189,282)(H,191,234)(H,192,233)(H,193,235)(H,194,236)(H,195,262)(H,196,264)(H,197,263)(H,198,273)(H,199,270)(H,200,279)(H,201,280)(H,202,281)(H,203,269)(H,204,271)(H,205,265)(H,206,275)(H,207,277)(H,208,261)(H,209,272)(H,210,274)(H,211,276)(H,212,284)(H,213,266)(H,214,267)(H,215,237)(H,216,278)(H,217,256)(H,218,268)(H,219,283)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,288,289)/t83-,84-,85+,86+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,138-,139-,140-,141-,142-/m0/s1.

Question 4

What are the key properties of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

Accepted Answer

(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 4165.46 g/mol, XLogP of -22.97, 138 rotatable bonds, 60 hydrogen bond donors, and 63 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175917952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	4165.46
LogP ≤ 5	-22.97
H-Bond Donors ≤ 5	60
H-Bond Acceptors ≤ 10	63

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID	175917952
Molecular Formula	C175H267N47O67S2
Molecular Weight	4165.46 g/mol
Exact Mass	4162.84
IUPAC Name	(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C
InChI	InChI=1S/C175H267N47O67S2/c1-13-83(9)139(217-143(256)91(178)77-290)171(284)212-103(59-80(3)4)145(258)186-72-127(236)194-113(75-223)163(276)211-111(67-136(252)253)147(260)187-70-124(233)192-94(40-49-130(240)241)149(262)195-92(27-18-20-54-176)148(261)208-108(64-122(182)231)160(273)198-95(36-45-119(179)228)154(267)214-115(78-291)165(278)216-138(82(7)8)170(283)219-141(85(11)225)169(282)189-73-125(234)191-93(39-48-129(238)239)144(257)185-74-128(237)215-142(86(12)226)174(287)222-58-24-31-118(222)168(281)202-101(28-19-21-55-177)172(285)220-56-22-29-116(220)166(279)200-96(37-46-120(180)229)153(266)213-114(76-224)164(277)207-107(63-89-69-184-79-190-89)159(272)209-109(65-123(183)232)161(274)210-110(66-135(250)251)146(259)188-71-126(235)193-112(68-137(254)255)162(275)206-105(61-87-25-16-15-17-26-87)157(270)199-97(41-50-131(242)243)150(263)197-100(44-53-134(248)249)155(268)218-140(84(10)14-2)173(286)221-57-23-30-117(221)167(280)201-99(43-52-133(246)247)151(264)196-98(42-51-132(244)245)152(265)205-106(62-88-32-34-90(227)35-33-88)158(271)204-104(60-81(5)6)156(269)203-102(175(288)289)38-47-121(181)230/h15-17,25-26,32-35,69,79-86,91-118,138-142,223-227,290-291H,13-14,18-24,27-31,36-68,70-78,176-178H2,1-12H3,(H2,179,228)(H2,180,229)(H2,181,230)(H2,182,231)(H2,183,232)(H,184,190)(H,185,257)(H,186,258)(H,187,260)(H,188,259)(H,189,282)(H,191,234)(H,192,233)(H,193,235)(H,194,236)(H,195,262)(H,196,264)(H,197,263)(H,198,273)(H,199,270)(H,200,279)(H,201,280)(H,202,281)(H,203,269)(H,204,271)(H,205,265)(H,206,275)(H,207,277)(H,208,261)(H,209,272)(H,210,274)(H,211,276)(H,212,284)(H,213,266)(H,214,267)(H,215,237)(H,216,278)(H,217,256)(H,218,268)(H,219,283)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,288,289)/t83-,84-,85+,86+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,138-,139-,140-,141-,142-/m0/s1
InChIKey	CWPNYXJQYGYVGZ-DYHWIIHCSA-N
XLogP	-22.97
TPSA	1846.67 Å²
H-Bond Donors	60
H-Bond Acceptors	63
Rotatable Bonds	138
Heavy Atoms	291
Complexity	—