Question 1

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

Accepted Answer

The IUPAC name of 5-amino-2-[[5-amino-2-[[2-[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[4-amino-2-[[5-amino-2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[4-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (CID 171666703) is 5-amino-2-[[5-amino-2-[[2-[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[4-amino-2-[[5-amino-2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[4-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

Question 2

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

Accepted Answer

The canonical SMILES for 5-amino-2-[[5-amino-2-[[2-[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[4-amino-2-[[5-amino-2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[4-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C(N)CC(N)=O)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O)C(C)C)C(C)O.

Question 3

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

Accepted Answer

The InChIKey is XMLRRAWDKGAPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C213H342N58O66S2/c1-27-107(18)170(209(332)250-130(58-68-159(224)283)187(310)259-146(92-163(228)287)201(324)257-142(86-105(14)15)204(327)269-172(113(24)275)211(334)267-169(106(16)17)208(331)249-123(46-35-38-76-216)181(304)254-138(82-101(6)7)197(320)247-128(56-66-157(222)281)186(309)255-139(83-102(8)9)196(319)244-124(52-62-153(218)277)178(301)233-110(21)175(298)252-137(81-100(4)5)194(317)246-127(55-65-156(221)280)185(308)251-135(213(336)337)59-69-160(225)284)268-191(314)132(61-71-167(292)293)243-183(306)126(54-64-155(220)279)245-198(321)141(85-104(12)13)262-207(330)152-47-39-77-271(152)212(335)149(88-115-48-50-117(276)51-49-115)264-190(313)134(73-79-339-26)248-182(305)125(53-63-154(219)278)237-174(297)109(20)234-192(315)136(80-99(2)3)263-210(333)171(112(23)274)270-206(329)151(98-273)265-188(311)129(57-67-158(223)282)241-184(307)131(60-70-166(290)291)242-179(302)121(44-33-36-74-214)239-195(318)140(84-103(10)11)256-199(322)143(87-114-40-29-28-30-41-114)253-176(299)111(22)235-205(328)150(97-272)266-200(323)144(89-116-95-230-120-43-32-31-42-118(116)120)258-180(303)122(45-34-37-75-215)240-203(326)148(94-168(294)295)236-165(289)96-231-173(296)108(19)232-193(316)145(91-162(227)286)261-202(325)147(93-164(229)288)260-189(312)133(72-78-338-25)238-177(300)119(217)90-161(226)285/h28-32,40-43,48-51,95,99-113,119,121-152,169-172,230,272-276H,27,33-39,44-47,52-94,96-98,214-217H2,1-26H3,(H2,218,277)(H2,219,278)(H2,220,279)(H2,221,280)(H2,222,281)(H2,223,282)(H2,224,283)(H2,225,284)(H2,226,285)(H2,227,286)(H2,228,287)(H2,229,288)(H,231,296)(H,232,316)(H,233,301)(H,234,315)(H,235,328)(H,236,289)(H,237,297)(H,238,300)(H,239,318)(H,240,326)(H,241,307)(H,242,302)(H,243,306)(H,244,319)(H,245,321)(H,246,317)(H,247,320)(H,248,305)(H,249,331)(H,250,332)(H,251,308)(H,252,298)(H,253,299)(H,254,304)(H,255,309)(H,256,322)(H,257,324)(H,258,303)(H,259,310)(H,260,312)(H,261,325)(H,262,330)(H,263,333)(H,264,313)(H,265,311)(H,266,323)(H,267,334)(H,268,314)(H,269,327)(H,270,329)(H,290,291)(H,292,293)(H,294,295)(H,336,337).

Question 4

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

Accepted Answer

5-amino-2-[[5-amino-2-[[2-[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[4-amino-2-[[5-amino-2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[4-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 4835.55 g/mol, XLogP of -21.10, 167 rotatable bonds, 66 hydrogen bond donors, and 68 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-amino-2-[[5-amino-2-[[2-[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[4-amino-2-[[5-amino-2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[4-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 171666703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	4835.55
LogP ≤ 5	-21.10
H-Bond Donors ≤ 5	66
H-Bond Acceptors ≤ 10	68

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	5-amino-2-[[5-amino-2-[[2-[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[4-amino-2-[[5-amino-2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[4-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
PubChem CID	171666703
Molecular Formula	C213H342N58O66S2
Molecular Weight	4835.55 g/mol
Exact Mass	4832.46
IUPAC Name	5-amino-2-[[5-amino-2-[[2-[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[4-amino-2-[[5-amino-2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[[5-amino-2-[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[4-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
SMILES	CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C(N)CC(N)=O)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O)C(C)C)C(C)O
InChI	InChI=1S/C213H342N58O66S2/c1-27-107(18)170(209(332)250-130(58-68-159(224)283)187(310)259-146(92-163(228)287)201(324)257-142(86-105(14)15)204(327)269-172(113(24)275)211(334)267-169(106(16)17)208(331)249-123(46-35-38-76-216)181(304)254-138(82-101(6)7)197(320)247-128(56-66-157(222)281)186(309)255-139(83-102(8)9)196(319)244-124(52-62-153(218)277)178(301)233-110(21)175(298)252-137(81-100(4)5)194(317)246-127(55-65-156(221)280)185(308)251-135(213(336)337)59-69-160(225)284)268-191(314)132(61-71-167(292)293)243-183(306)126(54-64-155(220)279)245-198(321)141(85-104(12)13)262-207(330)152-47-39-77-271(152)212(335)149(88-115-48-50-117(276)51-49-115)264-190(313)134(73-79-339-26)248-182(305)125(53-63-154(219)278)237-174(297)109(20)234-192(315)136(80-99(2)3)263-210(333)171(112(23)274)270-206(329)151(98-273)265-188(311)129(57-67-158(223)282)241-184(307)131(60-70-166(290)291)242-179(302)121(44-33-36-74-214)239-195(318)140(84-103(10)11)256-199(322)143(87-114-40-29-28-30-41-114)253-176(299)111(22)235-205(328)150(97-272)266-200(323)144(89-116-95-230-120-43-32-31-42-118(116)120)258-180(303)122(45-34-37-75-215)240-203(326)148(94-168(294)295)236-165(289)96-231-173(296)108(19)232-193(316)145(91-162(227)286)261-202(325)147(93-164(229)288)260-189(312)133(72-78-338-25)238-177(300)119(217)90-161(226)285/h28-32,40-43,48-51,95,99-113,119,121-152,169-172,230,272-276H,27,33-39,44-47,52-94,96-98,214-217H2,1-26H3,(H2,218,277)(H2,219,278)(H2,220,279)(H2,221,280)(H2,222,281)(H2,223,282)(H2,224,283)(H2,225,284)(H2,226,285)(H2,227,286)(H2,228,287)(H2,229,288)(H,231,296)(H,232,316)(H,233,301)(H,234,315)(H,235,328)(H,236,289)(H,237,297)(H,238,300)(H,239,318)(H,240,326)(H,241,307)(H,242,302)(H,243,306)(H,244,319)(H,245,321)(H,246,317)(H,247,320)(H,248,305)(H,249,331)(H,250,332)(H,251,308)(H,252,298)(H,253,299)(H,254,304)(H,255,309)(H,256,322)(H,257,324)(H,258,303)(H,259,310)(H,260,312)(H,261,325)(H,262,330)(H,263,333)(H,264,313)(H,265,311)(H,266,323)(H,267,334)(H,268,314)(H,269,327)(H,270,329)(H,290,291)(H,292,293)(H,294,295)(H,336,337)
InChIKey	XMLRRAWDKGAPHA-UHFFFAOYSA-N
XLogP	-21.10
TPSA	2071.61 Å²
H-Bond Donors	66
H-Bond Acceptors	68
Rotatable Bonds	167
Heavy Atoms	339
Complexity	—