Question 1

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 166630708) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Question 2

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)C(C)C.

Question 3

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The InChIKey is MDRUHLXJRSJYEQ-GZAPPVTPSA-N. The full InChI is InChI=1S/C178H300N48O60/c1-30-88(20)136(218-126(237)77-191-144(255)117(78-227)216-172(283)139(91(23)33-4)222-164(275)114(74-131(246)247)194-95(27)230)169(280)211-109(69-121(182)232)153(264)192-93(25)143(254)214-119(80-229)166(277)225-178(29)60-42-38-36-35-37-41-59-177(28,226-173(284)140(92(24)34-5)223-163(274)113(73-125(186)236)210-168(279)135(87(18)19)224-175(178)286)174(285)217-98(47-40-44-62-180)147(258)198-103(53-58-130(244)245)152(263)220-137(89(21)31-2)170(281)212-115(75-132(248)249)160(271)196-97(48-45-63-190-176(188)189)146(257)203-106(66-83(10)11)155(266)208-111(71-123(184)234)158(269)201-102(52-57-129(242)243)151(262)219-134(86(16)17)167(278)193-94(26)142(253)195-96(46-39-43-61-179)145(256)207-112(72-124(185)235)159(270)204-107(67-84(12)13)156(267)209-110(70-122(183)233)157(268)200-101(51-56-128(240)241)150(261)215-118(79-228)165(276)206-108(68-85(14)15)162(273)221-138(90(22)32-3)171(282)213-116(76-133(250)251)161(272)205-105(65-82(8)9)154(265)199-99(49-54-120(181)231)148(259)197-100(50-55-127(238)239)149(260)202-104(141(187)252)64-81(6)7/h35-36,81-94,96-119,134-140,227-229H,30-34,37-80,179-180H2,1-29H3,(H2,181,231)(H2,182,232)(H2,183,233)(H2,184,234)(H2,185,235)(H2,186,236)(H2,187,252)(H,191,255)(H,192,264)(H,193,278)(H,194,230)(H,195,253)(H,196,271)(H,197,259)(H,198,258)(H,199,265)(H,200,268)(H,201,269)(H,202,260)(H,203,257)(H,204,270)(H,205,272)(H,206,276)(H,207,256)(H,208,266)(H,209,267)(H,210,279)(H,211,280)(H,212,281)(H,213,282)(H,214,254)(H,215,261)(H,216,283)(H,217,285)(H,218,237)(H,219,262)(H,220,263)(H,221,273)(H,222,275)(H,223,274)(H,224,286)(H,225,277)(H,226,284)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,188,189,190)/b36-35-/t88-,89-,90-,91-,92-,93-,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,134-,135-,136-,137-,138-,139-,140-,177-,178-/m0/s1.

Question 4

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 4072.63 g/mol, XLogP of -16.90, 132 rotatable bonds, 58 hydrogen bond donors, and 56 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166630708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	4072.63
LogP ≤ 5	-16.90
H-Bond Donors ≤ 5	58
H-Bond Acceptors ≤ 10	56

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	166630708
Molecular Formula	C178H300N48O60
Molecular Weight	4072.63 g/mol
Exact Mass	4070.19
IUPAC Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)C(C)C
InChI	InChI=1S/C178H300N48O60/c1-30-88(20)136(218-126(237)77-191-144(255)117(78-227)216-172(283)139(91(23)33-4)222-164(275)114(74-131(246)247)194-95(27)230)169(280)211-109(69-121(182)232)153(264)192-93(25)143(254)214-119(80-229)166(277)225-178(29)60-42-38-36-35-37-41-59-177(28,226-173(284)140(92(24)34-5)223-163(274)113(73-125(186)236)210-168(279)135(87(18)19)224-175(178)286)174(285)217-98(47-40-44-62-180)147(258)198-103(53-58-130(244)245)152(263)220-137(89(21)31-2)170(281)212-115(75-132(248)249)160(271)196-97(48-45-63-190-176(188)189)146(257)203-106(66-83(10)11)155(266)208-111(71-123(184)234)158(269)201-102(52-57-129(242)243)151(262)219-134(86(16)17)167(278)193-94(26)142(253)195-96(46-39-43-61-179)145(256)207-112(72-124(185)235)159(270)204-107(67-84(12)13)156(267)209-110(70-122(183)233)157(268)200-101(51-56-128(240)241)150(261)215-118(79-228)165(276)206-108(68-85(14)15)162(273)221-138(90(22)32-3)171(282)213-116(76-133(250)251)161(272)205-105(65-82(8)9)154(265)199-99(49-54-120(181)231)148(259)197-100(50-55-127(238)239)149(260)202-104(141(187)252)64-81(6)7/h35-36,81-94,96-119,134-140,227-229H,30-34,37-80,179-180H2,1-29H3,(H2,181,231)(H2,182,232)(H2,183,233)(H2,184,234)(H2,185,235)(H2,186,236)(H2,187,252)(H,191,255)(H,192,264)(H,193,278)(H,194,230)(H,195,253)(H,196,271)(H,197,259)(H,198,258)(H,199,265)(H,200,268)(H,201,269)(H,202,260)(H,203,257)(H,204,270)(H,205,272)(H,206,276)(H,207,256)(H,208,266)(H,209,267)(H,210,279)(H,211,280)(H,212,281)(H,213,282)(H,214,254)(H,215,261)(H,216,283)(H,217,285)(H,218,237)(H,219,262)(H,220,263)(H,221,273)(H,222,275)(H,223,274)(H,224,286)(H,225,277)(H,226,284)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,188,189,190)/b36-35-/t88-,89-,90-,91-,92-,93-,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,134-,135-,136-,137-,138-,139-,140-,177-,178-/m0/s1
InChIKey	MDRUHLXJRSJYEQ-GZAPPVTPSA-N
XLogP	-16.90
TPSA	1784.96 Å²
H-Bond Donors	58
H-Bond Acceptors	56
Rotatable Bonds	132
Heavy Atoms	286
Complexity	—