Question 1

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 127033842) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Question 2

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2cccs2)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O.

Question 3

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The InChIKey is IPOZAHWDUWOVQU-POAGZGQHSA-N. The full InChI is InChI=1S/C180H294N52O49S/c1-28-30-45-107(208-157(263)116(55-62-136(241)242)215-160(266)123(74-91(9)10)226-172(278)140(95(17)18)228-158(264)117(56-63-137(243)244)214-152(258)112(50-40-69-197-178(190)191)211-159(265)120(71-88(3)4)220-161(267)122(73-90(7)8)221-165(271)127(78-105-85-193-87-199-105)223-163(269)125(76-103-42-32-31-33-43-103)227-173(279)142(101(24)233)229-169(275)124(75-92(11)12)222-168(274)130(81-139(247)248)204-102(25)234)148(254)200-97(20)144(250)205-110(48-38-67-195-176(186)187)149(255)201-98(21)145(251)207-115(54-61-135(239)240)156(262)216-118(52-59-132(183)236)170(276)231-179(26,82-93(13)14)174(280)203-100(23)147(253)206-113(51-58-131(182)235)155(261)213-114-53-60-134(238)194-66-37-35-47-109(210-164(270)126(77-104-84-192-86-198-104)218-146(252)99(22)202-150(114)256)154(260)225-129(80-133(184)237)167(273)212-111(49-39-68-196-177(188)189)151(257)209-108(46-34-36-65-181)153(259)219-121(72-89(5)6)162(268)224-128(79-106-44-41-70-282-106)166(272)217-119(57-64-138(245)246)171(277)232-180(27,83-94(15)16)175(281)230-141(143(185)249)96(19)29-2/h31-33,41-44,70,84-101,107-130,140-142,233H,28-30,34-40,45-69,71-83,181H2,1-27H3,(H2,182,235)(H2,183,236)(H2,184,237)(H2,185,249)(H,192,198)(H,193,199)(H,194,238)(H,200,254)(H,201,255)(H,202,256)(H,203,280)(H,204,234)(H,205,250)(H,206,253)(H,207,251)(H,208,263)(H,209,257)(H,210,270)(H,211,265)(H,212,273)(H,213,261)(H,214,258)(H,215,266)(H,216,262)(H,217,272)(H,218,252)(H,219,259)(H,220,267)(H,221,271)(H,222,274)(H,223,269)(H,224,268)(H,225,260)(H,226,278)(H,227,279)(H,228,264)(H,229,275)(H,230,281)(H,231,276)(H,232,277)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)/t96-,97-,98-,99-,100-,101+,107?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128?,129-,130-,140?,141-,142-,179?,180?/m0/s1.

Question 4

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 4002.71 g/mol, XLogP of -10.24, 127 rotatable bonds, 56 hydrogen bond donors, and 51 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 127033842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	4002.71
LogP ≤ 5	-10.24
H-Bond Donors ≤ 5	56
H-Bond Acceptors ≤ 10	51

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions

Compound Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	127033842
Molecular Formula	C180H294N52O49S
Molecular Weight	4002.71 g/mol
Exact Mass	4000.18
IUPAC Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2cccs2)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChI	InChI=1S/C180H294N52O49S/c1-28-30-45-107(208-157(263)116(55-62-136(241)242)215-160(266)123(74-91(9)10)226-172(278)140(95(17)18)228-158(264)117(56-63-137(243)244)214-152(258)112(50-40-69-197-178(190)191)211-159(265)120(71-88(3)4)220-161(267)122(73-90(7)8)221-165(271)127(78-105-85-193-87-199-105)223-163(269)125(76-103-42-32-31-33-43-103)227-173(279)142(101(24)233)229-169(275)124(75-92(11)12)222-168(274)130(81-139(247)248)204-102(25)234)148(254)200-97(20)144(250)205-110(48-38-67-195-176(186)187)149(255)201-98(21)145(251)207-115(54-61-135(239)240)156(262)216-118(52-59-132(183)236)170(276)231-179(26,82-93(13)14)174(280)203-100(23)147(253)206-113(51-58-131(182)235)155(261)213-114-53-60-134(238)194-66-37-35-47-109(210-164(270)126(77-104-84-192-86-198-104)218-146(252)99(22)202-150(114)256)154(260)225-129(80-133(184)237)167(273)212-111(49-39-68-196-177(188)189)151(257)209-108(46-34-36-65-181)153(259)219-121(72-89(5)6)162(268)224-128(79-106-44-41-70-282-106)166(272)217-119(57-64-138(245)246)171(277)232-180(27,83-94(15)16)175(281)230-141(143(185)249)96(19)29-2/h31-33,41-44,70,84-101,107-130,140-142,233H,28-30,34-40,45-69,71-83,181H2,1-27H3,(H2,182,235)(H2,183,236)(H2,184,237)(H2,185,249)(H,192,198)(H,193,199)(H,194,238)(H,200,254)(H,201,255)(H,202,256)(H,203,280)(H,204,234)(H,205,250)(H,206,253)(H,207,251)(H,208,263)(H,209,257)(H,210,270)(H,211,265)(H,212,273)(H,213,261)(H,214,258)(H,215,266)(H,216,262)(H,217,272)(H,218,252)(H,219,259)(H,220,267)(H,221,271)(H,222,274)(H,223,269)(H,224,268)(H,225,260)(H,226,278)(H,227,279)(H,228,264)(H,229,275)(H,230,281)(H,231,276)(H,232,277)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)/t96-,97-,98-,99-,100-,101+,107?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128?,129-,130-,140?,141-,142-,179?,180?/m0/s1
InChIKey	IPOZAHWDUWOVQU-POAGZGQHSA-N
XLogP	-10.24
TPSA	1637.57 Å²
H-Bond Donors	56
H-Bond Acceptors	51
Rotatable Bonds	127
Heavy Atoms	282
Complexity	—