2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid

C138H219N49O43S6 — CID 171351217

IUPAC2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid
SMILES[H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N4)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2
InChIInChI=1S/C138H219N49O43S6/c1-8-67(5)107-132(228)177-80(44-66(3)4)121(217)171-74(24-13-15-37-139)115(211)169-75(25-14-16-38-140)118(214)181-90-61-232-234-63-92-128(224)168-73(26-17-39-151-135(143)144)110(206)157-53-102(198)165-83(47-97(142)193)111(207)158-54-101(197)164-81(46-71-31-33-72(191)34-32-71)122(218)180-89-60-231-236-65-94(184-125(221)85(49-106(203)204)176-126(222)88(59-190)178-124(220)84(48-105(201)202)175-117(213)77(28-19-41-153-137(147)148)170-116(212)76(173-127(90)223)27-18-40-152-136(145)146)134(230)187-43-21-30-95(187)131(227)161-52-99(195)162-69(7)109(205)179-93(130(226)186-108(68(6)9-2)133(229)183-92)64-235-233-62-91(129(225)174-82(45-70-22-11-10-12-23-70)123(219)172-78(120(216)185-107)29-20-42-154-138(149)150)182-119(215)79(35-36-96(141)192)163-100(196)51-155-98(194)50-156-112(208)86(57-188)166-103(199)55-159-113(209)87(58-189)167-104(200)56-160-114(89)210/h10-12,22-23,31-34,66-69,73-95,107-108,188-191H,8-9,13-21,24-30,35-65,139-140H2,1-7H3,(H2,141,192)(H2,142,193)(H,155,194)(H,156,208)(H,157,206)(H,158,207)(H,159,209)(H,160,210)(H,161,227)(H,162,195)(H,163,196)(H,164,197)(H,165,198)(H,166,199)(H,167,200)(H,168,224)(H,169,211)(H,170,212)(H,171,217)(H,172,219)(H,173,223)(H,174,225)(H,175,213)(H,176,222)(H,177,228)(H,178,220)(H,179,205)(H,180,218)(H,181,214)(H,182,215)(H,183,229)(H,184,221)(H,185,216)(H,186,226)(H,201,202)(H,203,204)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t67-,68-,69-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90?,91-,92-,93-,94-,95-,107-,108-/m0/s1
InChIKeyFBIIDZHDAMCGEG-FLFDNLPASA-N
MW3444.97 g/mol
LogP-21.16
Rot. Bonds46

About 2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid

2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid (PubChem CID 171351217) has the molecular formula C138H219N49O43S6 and a molecular weight of 3444.97 g/mol. Its IUPAC name is 2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid.

Molecular Properties

Compound Name2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid
PubChem CID171351217
Molecular FormulaC138H219N49O43S6
Molecular Weight3444.97 g/mol
Exact Mass3442.48
IUPAC Name2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid
SMILES[H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N4)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2
InChIInChI=1S/C138H219N49O43S6/c1-8-67(5)107-132(228)177-80(44-66(3)4)121(217)171-74(24-13-15-37-139)115(211)169-75(25-14-16-38-140)118(214)181-90-61-232-234-63-92-128(224)168-73(26-17-39-151-135(143)144)110(206)157-53-102(198)165-83(47-97(142)193)111(207)158-54-101(197)164-81(46-71-31-33-72(191)34-32-71)122(218)180-89-60-231-236-65-94(184-125(221)85(49-106(203)204)176-126(222)88(59-190)178-124(220)84(48-105(201)202)175-117(213)77(28-19-41-153-137(147)148)170-116(212)76(173-127(90)223)27-18-40-152-136(145)146)134(230)187-43-21-30-95(187)131(227)161-52-99(195)162-69(7)109(205)179-93(130(226)186-108(68(6)9-2)133(229)183-92)64-235-233-62-91(129(225)174-82(45-70-22-11-10-12-23-70)123(219)172-78(120(216)185-107)29-20-42-154-138(149)150)182-119(215)79(35-36-96(141)192)163-100(196)51-155-98(194)50-156-112(208)86(57-188)166-103(199)55-159-113(209)87(58-189)167-104(200)56-160-114(89)210/h10-12,22-23,31-34,66-69,73-95,107-108,188-191H,8-9,13-21,24-30,35-65,139-140H2,1-7H3,(H2,141,192)(H2,142,193)(H,155,194)(H,156,208)(H,157,206)(H,158,207)(H,159,209)(H,160,210)(H,161,227)(H,162,195)(H,163,196)(H,164,197)(H,165,198)(H,166,199)(H,167,200)(H,168,224)(H,169,211)(H,170,212)(H,171,217)(H,172,219)(H,173,223)(H,174,225)(H,175,213)(H,176,222)(H,177,228)(H,178,220)(H,179,205)(H,180,218)(H,181,214)(H,182,215)(H,183,229)(H,184,221)(H,185,216)(H,186,226)(H,201,202)(H,203,204)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t67-,68-,69-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90?,91-,92-,93-,94-,95-,107-,108-/m0/s1
InChIKeyFBIIDZHDAMCGEG-FLFDNLPASA-N
XLogP-21.16
TPSA1492.85 Ų
H-Bond Donors54
H-Bond Acceptors53
Rotatable Bonds46
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003444.97
LogP ≤ 5-21.16
H-Bond Donors ≤ 554
H-Bond Acceptors ≤ 1053

Analyze 2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid with MolForge

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Related Compounds

2-[(1R,6aS,7S,10S,13S,16S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,55S,58R,61S,64R,67S,73S,79S,82R,88S,94S,97S)-10-(4-aminobutyl)-73-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,61-bis[(2S)-butan-2-yl]-22,28,31,67-tetrakis(3-carbamimidamidopropyl)-40,97-bis(carboxymethyl)-37,88,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-55-methyl-16-(2-methylpropyl)-1a,2,4a,7a,8,11,14,17,20,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tetratriacontaoxo-6a-propan-2-yl-10a,11a,14a,15a,18a,19a-hexathia-2a,3,5a,8a,9,12,15,18,21,24,27,30,33,36,39,42,45,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tetratriacontazahexacyclo[56.50.4.425,64.443,82.03,7.045,49]icosahectan-34-yl]acetic acid
CID 56660063
2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid
CID 46882324
2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-10-(4-aminobutyl)-69-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-21,27,30,63-tetrakis(3-carbamimidamidopropyl)-39-(carboxymethyl)-36,84-bis(hydroxymethyl)-75-[(4-hydroxyphenyl)methyl]-48-methyl-16,45,57-tris(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-90-propan-2-yl-2a,3a,94,95,98,99-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl]acetic acid
CID 46882326
2-[(1R,4R,7S,10S,13S,19S,22S,25S,28S,31S,34R,43S,46S,49S,55S,58S,64S)-4,10-bis(4-aminobutyl)-34,64-dibenzyl-22-[(2S)-butan-2-yl]-19,25,28,49-tetrakis(3-carbamimidamidopropyl)-43-[(4-hydroxyphenyl)methyl]-7,31-bis(2-methylpropyl)-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48,51,54,57,63,66-icosaoxo-68,69-dithia-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47,50,53,56,62,65-icosazatetracyclo[44.20.4.013,17.058,62]heptacontan-55-yl]acetic acid
CID 166630789
(2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 171347798
3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid
CID 164619811
3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-28-(3-amino-3-oxopropyl)-49-benzyl-34-(3-carbamimidamidopropyl)-19-(2-carboxyethyl)-40-(carboxymethyl)-22-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-4-yl]propanoic acid
CID 155526246
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-84-(2-carboxyethyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187273
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69,78-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187302
3-[(3R,9S,12S,15R,18S,21S,24S,27S,33R,36S,39S,42S,45S,48S,51S,57R,60S,63R,66S,69S,72S,75S,78R,81S,84S,87S,90S,93S,96S)-66,72,84-tris(4-aminobutyl)-87-(2-amino-2-oxoethyl)-21-benzyl-24,93-bis[(2S)-butan-2-yl]-36,42-bis[(1S)-1-hydroxyethyl]-12,60,69,90-tetrakis(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-45-methyl-48,51-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontaoxo-18,39,75-tri(propan-2-yl)-3,15,33,57,63,78-hexakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontazatricyclo[94.3.0.027,31]nonanonacontan-9-yl]propanoic acid
CID 44559665
3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid
CID 155551723
3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid
CID 167150909

Frequently Asked Questions

What is the IUPAC name of 2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid?
The IUPAC name of 2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid (CID 171351217) is 2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid.
What is the SMILES notation for 2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid?
The canonical SMILES for 2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid is [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N4)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2.
What is the InChIKey of 2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid?
The InChIKey is FBIIDZHDAMCGEG-FLFDNLPASA-N. The full InChI is InChI=1S/C138H219N49O43S6/c1-8-67(5)107-132(228)177-80(44-66(3)4)121(217)171-74(24-13-15-37-139)115(211)169-75(25-14-16-38-140)118(214)181-90-61-232-234-63-92-128(224)168-73(26-17-39-151-135(143)144)110(206)157-53-102(198)165-83(47-97(142)193)111(207)158-54-101(197)164-81(46-71-31-33-72(191)34-32-71)122(218)180-89-60-231-236-65-94(184-125(221)85(49-106(203)204)176-126(222)88(59-190)178-124(220)84(48-105(201)202)175-117(213)77(28-19-41-153-137(147)148)170-116(212)76(173-127(90)223)27-18-40-152-136(145)146)134(230)187-43-21-30-95(187)131(227)161-52-99(195)162-69(7)109(205)179-93(130(226)186-108(68(6)9-2)133(229)183-92)64-235-233-62-91(129(225)174-82(45-70-22-11-10-12-23-70)123(219)172-78(120(216)185-107)29-20-42-154-138(149)150)182-119(215)79(35-36-96(141)192)163-100(196)51-155-98(194)50-156-112(208)86(57-188)166-103(199)55-159-113(209)87(58-189)167-104(200)56-160-114(89)210/h10-12,22-23,31-34,66-69,73-95,107-108,188-191H,8-9,13-21,24-30,35-65,139-140H2,1-7H3,(H2,141,192)(H2,142,193)(H,155,194)(H,156,208)(H,157,206)(H,158,207)(H,159,209)(H,160,210)(H,161,227)(H,162,195)(H,163,196)(H,164,197)(H,165,198)(H,166,199)(H,167,200)(H,168,224)(H,169,211)(H,170,212)(H,171,217)(H,172,219)(H,173,223)(H,174,225)(H,175,213)(H,176,222)(H,177,228)(H,178,220)(H,179,205)(H,180,218)(H,181,214)(H,182,215)(H,183,229)(H,184,221)(H,185,216)(H,186,226)(H,201,202)(H,203,204)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t67-,68-,69-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90?,91-,92-,93-,94-,95-,107-,108-/m0/s1.
What are the key properties of 2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid?
2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid has a molecular weight of 3444.97 g/mol, XLogP of -21.16, 46 rotatable bonds, 54 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid is sourced from PubChem (CID 171351217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).