2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid

C178H286N52O50S7 — CID 171706642

IUPAC2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid
SMILESCCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC1CSSCC2NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C(CSSCC3NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C(CSSCC(C(=O)NC(Cc4ccc(O)cc4)C(=O)N4CCCC4C(=O)NC(Cc4c[nH]cn4)C(=O)O)NC(=O)C(CCCCN)NC3=O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(Cc3ccccc3)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CCCCN)NC2=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(C(C)O)NC1=O)C(C)C)C(C)CC
InChIInChI=1S/C178H286N52O50S7/c1-15-91(7)140(225-172(273)141(92(8)16-2)224-169(270)138(190)96(12)233)171(272)211-114(75-134(189)240)158(259)223-139(90(5)6)170(271)208-107(43-25-31-64-184)153(254)221-125-87-287-286-86-124-162(263)203-103(39-21-27-60-180)148(249)198-95(11)145(246)202-109(53-56-131(186)237)155(256)209-112(71-98-36-18-17-19-37-98)146(247)193-79-137(243)200-108(52-55-130(185)236)154(255)215-118(80-231)159(260)197-93(9)143(244)192-77-135(241)196-94(10)144(245)201-104(40-22-28-61-181)151(252)218-121-83-283-285-85-123(164(265)213-116(72-99-48-50-101(235)51-49-99)175(276)227-65-32-45-127(227)167(268)214-117(178(279)280)73-100-76-191-88-195-100)219-152(253)105(41-23-29-62-182)204-160(261)120(217-149(250)102(38-20-26-59-179)199-136(242)78-194-147(248)113(74-133(188)239)210-157(258)111(58-69-281-14)206-161(121)262)82-282-284-84-122(163(264)212-115(70-89(3)4)174(275)230-68-35-47-129(230)177(278)229-67-34-46-128(229)168(269)222-124)220-156(257)110(54-57-132(187)238)205-150(251)106(42-24-30-63-183)207-166(267)126-44-33-66-228(126)176(277)119(81-232)216-173(274)142(97(13)234)226-165(125)266/h17-19,36-37,48-51,76,88-97,102-129,138-142,231-235H,15-16,20-35,38-47,52-75,77-87,179-184,190H2,1-14H3,(H2,185,236)(H2,186,237)(H2,187,238)(H2,188,239)(H2,189,240)(H,191,195)(H,192,244)(H,193,247)(H,194,248)(H,196,241)(H,197,260)(H,198,249)(H,199,242)(H,200,243)(H,201,245)(H,202,246)(H,203,263)(H,204,261)(H,205,251)(H,206,262)(H,207,267)(H,208,271)(H,209,256)(H,210,258)(H,211,272)(H,212,264)(H,213,265)(H,214,268)(H,215,255)(H,216,274)(H,217,250)(H,218,252)(H,219,253)(H,220,257)(H,221,254)(H,222,269)(H,223,259)(H,224,270)(H,225,273)(H,226,266)(H,279,280)
InChIKeyUZOUCLULCVTYQB-UHFFFAOYSA-N
MW4179.03 g/mol
LogP-18.24
Rot. Bonds75

About 2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid

2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid (PubChem CID 171706642) has the molecular formula C178H286N52O50S7 and a molecular weight of 4179.03 g/mol. Its IUPAC name is 2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid
PubChem CID171706642
Molecular FormulaC178H286N52O50S7
Molecular Weight4179.03 g/mol
Exact Mass4175.95
IUPAC Name2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid
SMILESCCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC1CSSCC2NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C(CSSCC3NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C(CSSCC(C(=O)NC(Cc4ccc(O)cc4)C(=O)N4CCCC4C(=O)NC(Cc4c[nH]cn4)C(=O)O)NC(=O)C(CCCCN)NC3=O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(Cc3ccccc3)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CCCCN)NC2=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(C(C)O)NC1=O)C(C)C)C(C)CC
InChIInChI=1S/C178H286N52O50S7/c1-15-91(7)140(225-172(273)141(92(8)16-2)224-169(270)138(190)96(12)233)171(272)211-114(75-134(189)240)158(259)223-139(90(5)6)170(271)208-107(43-25-31-64-184)153(254)221-125-87-287-286-86-124-162(263)203-103(39-21-27-60-180)148(249)198-95(11)145(246)202-109(53-56-131(186)237)155(256)209-112(71-98-36-18-17-19-37-98)146(247)193-79-137(243)200-108(52-55-130(185)236)154(255)215-118(80-231)159(260)197-93(9)143(244)192-77-135(241)196-94(10)144(245)201-104(40-22-28-61-181)151(252)218-121-83-283-285-85-123(164(265)213-116(72-99-48-50-101(235)51-49-99)175(276)227-65-32-45-127(227)167(268)214-117(178(279)280)73-100-76-191-88-195-100)219-152(253)105(41-23-29-62-182)204-160(261)120(217-149(250)102(38-20-26-59-179)199-136(242)78-194-147(248)113(74-133(188)239)210-157(258)111(58-69-281-14)206-161(121)262)82-282-284-84-122(163(264)212-115(70-89(3)4)174(275)230-68-35-47-129(230)177(278)229-67-34-46-128(229)168(269)222-124)220-156(257)110(54-57-132(187)238)205-150(251)106(42-24-30-63-183)207-166(267)126-44-33-66-228(126)176(277)119(81-232)216-173(274)142(97(13)234)226-165(125)266/h17-19,36-37,48-51,76,88-97,102-129,138-142,231-235H,15-16,20-35,38-47,52-75,77-87,179-184,190H2,1-14H3,(H2,185,236)(H2,186,237)(H2,187,238)(H2,188,239)(H2,189,240)(H,191,195)(H,192,244)(H,193,247)(H,194,248)(H,196,241)(H,197,260)(H,198,249)(H,199,242)(H,200,243)(H,201,245)(H,202,246)(H,203,263)(H,204,261)(H,205,251)(H,206,262)(H,207,267)(H,208,271)(H,209,256)(H,210,258)(H,211,272)(H,212,264)(H,213,265)(H,214,268)(H,215,255)(H,216,274)(H,217,250)(H,218,252)(H,219,253)(H,220,257)(H,221,254)(H,222,269)(H,223,259)(H,224,270)(H,225,273)(H,226,266)(H,279,280)
InChIKeyUZOUCLULCVTYQB-UHFFFAOYSA-N
XLogP-18.24
TPSA1635.36 Ų
H-Bond Donors53
H-Bond Acceptors64
Rotatable Bonds75
Heavy Atoms287
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004179.03
LogP ≤ 5-18.24
H-Bond Donors ≤ 553
H-Bond Acceptors ≤ 1064

Analyze 2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid with MolForge

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Related Compounds

4-[[2-[[88-[[5-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[2-[[2-[[5-amino-2-[[4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-butan-2-yl-24,56-bis(2-carboxyethyl)-83-(1-hydroxyethyl)-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 139600479
(4S)-4-[[2-[[(1R,6R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-42-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2S)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1R)-1-hydroxyethyl]-36,71,80-tris(hydroxymethyl)-15,50,65-tris[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-4-ylmethyl)-21-methyl-12,18,30,59,68-pentakis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,41,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-9,27-di(propan-2-yl)-3,4,44,45,90,91-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-6-carbonyl]amino]acetyl]amino]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 146018890
5-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[15,76-bis(4-aminobutyl)-44-[[2-[[28-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-10-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-19-(hydroxymethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-12,56,73-tris(2-amino-2-oxoethyl)-9,67-bis(3-amino-3-oxopropyl)-36-butan-2-yl-18,47-bis(2-carboxyethyl)-24-(carboxymethyl)-27,53-bis(hydroxymethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,45,48,51,54,57,60,62,65,68,71,74,77-tricosaoxo-59-propan-2-yl-3,4,41,42-tetrathia-7,10,13,16,19,22,25,28,31,34,37,46,49,52,55,58,61,63,66,69,72,75,78-tricosazabicyclo[37.22.17]octaheptacontane-6-carbonyl]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 139600825
(4S)-4-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2S)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1R)-1-hydroxyethyl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-5-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 118984463
2-[51,80,92-tris(4-aminobutyl)-5a-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-9-[(2-amino-4-methylsulfanylbutanoyl)amino]-39,62-bis(3-amino-3-oxopropyl)-24-benzyl-48,86-bis(3-carbamimidamidopropyl)-20a,33-bis(carboxymethyl)-27,30-bis(1-hydroxyethyl)-74-[(4-hydroxyphenyl)methyl]-36-(1H-imidazol-4-ylmethyl)-45-methyl-8a-(2-methylpropyl)-12,42-bis(2-methylsulfanylethyl)-a,3,7a,10,10a,13,15a,18a,19,21a,22,25,28,31,34,37,40,43,46,49,52,61,64,70,73,76,79,82,85,88,91,94,97-tritriacontaoxo-2a,3a,6,7,12a,13a,56,57-octathia-2,6a,9a,11,14,16a,19a,20,22a,23,26,29,32,35,38,41,44,47,50,53,60,63,69,72,75,78,81,84,87,90,93,96,99-tritriacontazahexacyclo[57.41.10.84,54.421,77.014,18.065,69]docosahectan-17a-yl]acetic acid
CID 155885738
(2S)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-[[(1R,4R,4aR,7S,7aS,10R,10aS,13aR,16R,20aR,22R,23aR,25R,26aR,28R,29aR,31R,32aR,34S,37R,40R,43R,46R,49R,52R,58S,63S,66R,72R,75R,81R,84S,87R,92S,98S)-58-[[(2S)-2-[[2-[[(2S)-1-[(2R)-6-amino-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7a,10a,23a-tris(4-aminobutyl)-7,22-bis(2-amino-2-oxoethyl)-4a,40-bis[(2S)-butan-2-yl]-46,49-bis[(2R)-butan-2-yl]-4,37-bis(3-carbamimidamidopropyl)-66-(2-carboxyethyl)-26a,32a-bis(carboxymethyl)-29a-[(1R)-1-hydroxyethyl]-72-(hydroxymethyl)-31,84-dimethyl-20a,25,43-tris(2-methylpropyl)-28,81-bis(2-methylsulfanylethyl)-2a,3,5a,6,8a,9,11a,15,18a,21,21a,24,24a,27,27a,30,30a,33,33a,35a,36,39,42,45,48,51,57,64,67,70,73,76,79,82,85,93,99-heptatriacontaoxo-15a,16a,38a,39a,60,61,89,90-octathia-a,2,3a,5,6a,8,9a,12a,14,19a,20,22a,23,25a,26,28a,29,31a,32,34a,35,36a,38,41,44,47,50,56,65,68,71,74,77,80,83,86,94-heptatriacontazaoctacyclo[90.25.17.434,75.263,113.010,14.016,20.052,56.094,98]tetracontahectane-87-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
CID 176531208
(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2S)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1R)-1-hydroxyethyl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 72941489
(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,80S,83S,88R)-88-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-53,68-bis(4-aminobutyl)-42-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-30-(3-amino-3-oxopropyl)-33,39,80-tris[(2S)-butan-2-yl]-12,24,65-tris(3-carbamimidamidopropyl)-15-(2-carboxyethyl)-71-[(1R)-1-hydroxyethyl]-62-(hydroxymethyl)-50-[(4-hydroxyphenyl)methyl]-27,36,56-trimethyl-18,59,83-tris(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21-propan-2-yl-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-47-carboxylic acid
CID 71300770
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-16-(2-amino-2-oxoethyl)-19-[[(2S)-2,6-diaminohexanoyl]amino]-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 177380361
(2S)-2-[[(2S)-1-[(2S)-2-[[(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,44R,47S,50S,53S,56S,59R,66S,69S,75S,80S,83S,86S)-4,36-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-44-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-75-[(2S)-butan-2-yl]-15,53,56-tris(3-carbamimidamidopropyl)-66,69,80-tris(2-carboxyethyl)-18,86-bis(hydroxymethyl)-21,27,30,50,83-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,74,77,78,81,84,87-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,73,76,79,82,85,88-pentacosazatricyclo[37.24.14.1112,59]octaoctacontane-7-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 162667028
(2S)-5-[4-[(3S,6S,9S,12S,15R,20R,26S,29S,32S,35S)-26-(4-aminobutyl)-6-benzyl-12-[(2S)-butan-2-yl]-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-9-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 155884410
5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 174168334

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid?
The IUPAC name of 2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid (CID 171706642) is 2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid?
The canonical SMILES for 2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid is CCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC1CSSCC2NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C(CSSCC3NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C(CSSCC(C(=O)NC(Cc4ccc(O)cc4)C(=O)N4CCCC4C(=O)NC(Cc4c[nH]cn4)C(=O)O)NC(=O)C(CCCCN)NC3=O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(Cc3ccccc3)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(CCCCN)NC2=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(C(C)O)NC1=O)C(C)C)C(C)CC.
What is the InChIKey of 2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid?
The InChIKey is UZOUCLULCVTYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C178H286N52O50S7/c1-15-91(7)140(225-172(273)141(92(8)16-2)224-169(270)138(190)96(12)233)171(272)211-114(75-134(189)240)158(259)223-139(90(5)6)170(271)208-107(43-25-31-64-184)153(254)221-125-87-287-286-86-124-162(263)203-103(39-21-27-60-180)148(249)198-95(11)145(246)202-109(53-56-131(186)237)155(256)209-112(71-98-36-18-17-19-37-98)146(247)193-79-137(243)200-108(52-55-130(185)236)154(255)215-118(80-231)159(260)197-93(9)143(244)192-77-135(241)196-94(10)144(245)201-104(40-22-28-61-181)151(252)218-121-83-283-285-85-123(164(265)213-116(72-99-48-50-101(235)51-49-99)175(276)227-65-32-45-127(227)167(268)214-117(178(279)280)73-100-76-191-88-195-100)219-152(253)105(41-23-29-62-182)204-160(261)120(217-149(250)102(38-20-26-59-179)199-136(242)78-194-147(248)113(74-133(188)239)210-157(258)111(58-69-281-14)206-161(121)262)82-282-284-84-122(163(264)212-115(70-89(3)4)174(275)230-68-35-47-129(230)177(278)229-67-34-46-128(229)168(269)222-124)220-156(257)110(54-57-132(187)238)205-150(251)106(42-24-30-63-183)207-166(267)126-44-33-66-228(126)176(277)119(81-232)216-173(274)142(97(13)234)226-165(125)266/h17-19,36-37,48-51,76,88-97,102-129,138-142,231-235H,15-16,20-35,38-47,52-75,77-87,179-184,190H2,1-14H3,(H2,185,236)(H2,186,237)(H2,187,238)(H2,188,239)(H2,189,240)(H,191,195)(H,192,244)(H,193,247)(H,194,248)(H,196,241)(H,197,260)(H,198,249)(H,199,242)(H,200,243)(H,201,245)(H,202,246)(H,203,263)(H,204,261)(H,205,251)(H,206,262)(H,207,267)(H,208,271)(H,209,256)(H,210,258)(H,211,272)(H,212,264)(H,213,265)(H,214,268)(H,215,255)(H,216,274)(H,217,250)(H,218,252)(H,219,253)(H,220,257)(H,221,254)(H,222,269)(H,223,259)(H,224,270)(H,225,273)(H,226,266)(H,279,280).
What are the key properties of 2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid?
2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid has a molecular weight of 4179.03 g/mol, XLogP of -18.24, 75 rotatable bonds, 53 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[[62-[[6-amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-7a,9,24,54,77-pentakis(4-aminobutyl)-15-(2-amino-2-oxoethyl)-39,48,80-tris(3-amino-3-oxopropyl)-45-benzyl-65-(1-hydroxyethyl)-36,68-bis(hydroxymethyl)-27,33,51-trimethyl-85-(2-methylpropyl)-18-(2-methylsulfanylethyl)-6a,8,9a,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,63,66,69,75,78,81,83,86,92,98-nonacosaoxo-1a,2a,3,4,59,60-hexathia-5a,7,8a,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,67,70,76,79,82,84,87,93,99-nonacosazahexacyclo[55.25.17.106,21.070,74.087,91.093,97]nonahectane-4a-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoic acid is sourced from PubChem (CID 171706642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).