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

C139H227N35O41S6 — CID 44559665

IUPAC3-[(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C139H227N35O41S6/c1-18-71(13)107-134(210)156-86(51-76-31-21-20-22-32-76)121(197)166-105(69(9)10)132(208)164-94(62-218)127(203)158-89(57-176)123(199)151-82(42-43-103(185)186)112(188)144-55-102(184)148-96(64-220)138(214)173-47-29-36-98(173)129(205)170-108(72(14)19-2)135(211)160-91(59-178)124(200)155-87(53-100(143)182)120(196)149-79(33-23-26-44-140)114(190)154-85(52-77-38-40-78(181)41-39-77)119(195)163-95(63-219)128(204)167-104(68(7)8)131(207)152-81(35-25-28-46-142)115(191)157-88(56-175)122(198)150-80(34-24-27-45-141)116(192)162-93(61-217)126(202)159-90(58-177)125(201)161-92(60-216)113(189)145-54-101(183)147-83(49-66(3)4)118(194)153-84(50-67(5)6)117(193)146-73(15)111(187)171-110(75(17)180)137(213)168-106(70(11)12)133(209)172-109(74(16)179)136(212)165-97(65-221)139(215)174-48-30-37-99(174)130(206)169-107/h20-22,31-32,38-41,66-75,79-99,104-110,175-181,216-221H,18-19,23-30,33-37,42-65,140-142H2,1-17H3,(H2,143,182)(H,144,188)(H,145,189)(H,146,193)(H,147,183)(H,148,184)(H,149,196)(H,150,198)(H,151,199)(H,152,207)(H,153,194)(H,154,190)(H,155,200)(H,156,210)(H,157,191)(H,158,203)(H,159,202)(H,160,211)(H,161,201)(H,162,192)(H,163,195)(H,164,208)(H,165,212)(H,166,197)(H,167,204)(H,168,213)(H,169,206)(H,170,205)(H,171,187)(H,172,209)(H,185,186)/t71-,72-,73-,74-,75-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,104-,105-,106-,107-,108-,109-,110-/m0/s1
InChIKeyQKBBIVYYGFGSBZ-OQSUNEHQSA-N
MW3236.95 g/mol
LogP-13.90
Rot. Bonds44

About 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

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 (PubChem CID 44559665) has the molecular formula C139H227N35O41S6 and a molecular weight of 3236.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID44559665
Molecular FormulaC139H227N35O41S6
Molecular Weight3236.95 g/mol
Exact Mass3234.51
IUPAC Name3-[(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C139H227N35O41S6/c1-18-71(13)107-134(210)156-86(51-76-31-21-20-22-32-76)121(197)166-105(69(9)10)132(208)164-94(62-218)127(203)158-89(57-176)123(199)151-82(42-43-103(185)186)112(188)144-55-102(184)148-96(64-220)138(214)173-47-29-36-98(173)129(205)170-108(72(14)19-2)135(211)160-91(59-178)124(200)155-87(53-100(143)182)120(196)149-79(33-23-26-44-140)114(190)154-85(52-77-38-40-78(181)41-39-77)119(195)163-95(63-219)128(204)167-104(68(7)8)131(207)152-81(35-25-28-46-142)115(191)157-88(56-175)122(198)150-80(34-24-27-45-141)116(192)162-93(61-217)126(202)159-90(58-177)125(201)161-92(60-216)113(189)145-54-101(183)147-83(49-66(3)4)118(194)153-84(50-67(5)6)117(193)146-73(15)111(187)171-110(75(17)180)137(213)168-106(70(11)12)133(209)172-109(74(16)179)136(212)165-97(65-221)139(215)174-48-30-37-99(174)130(206)169-107/h20-22,31-32,38-41,66-75,79-99,104-110,175-181,216-221H,18-19,23-30,33-37,42-65,140-142H2,1-17H3,(H2,143,182)(H,144,188)(H,145,189)(H,146,193)(H,147,183)(H,148,184)(H,149,196)(H,150,198)(H,151,199)(H,152,207)(H,153,194)(H,154,190)(H,155,200)(H,156,210)(H,157,191)(H,158,203)(H,159,202)(H,160,211)(H,161,201)(H,162,192)(H,163,195)(H,164,208)(H,165,212)(H,166,197)(H,167,204)(H,168,213)(H,169,206)(H,170,205)(H,171,187)(H,172,209)(H,185,186)/t71-,72-,73-,74-,75-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,104-,105-,106-,107-,108-,109-,110-/m0/s1
InChIKeyQKBBIVYYGFGSBZ-OQSUNEHQSA-N
XLogP-13.90
TPSA1184.58 Ų
H-Bond Donors47
H-Bond Acceptors49
Rotatable Bonds44
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003236.95
LogP ≤ 5-13.90
H-Bond Donors ≤ 547
H-Bond Acceptors ≤ 1049

Analyze 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 with MolForge

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Related Compounds

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,9S,12S,21S,24S)-18-[(2R)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid
CID 163046833
2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene
CID 155802117
2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;bis(2-methylbut-2-ene)
CID 155802175
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-[(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
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,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
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
3-[(3S,6S,9S,12S,15S,18S,21S,24S)-12,15-dibenzyl-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]propanamide
CID 71579954
2-[(2S,5S,11S,14S,17S,20S,23S,26S)-17-(2-amino-2-oxoethyl)-23-benzyl-20-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-26-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 102159748
3-[(3S,6S,9S,12S,15S,18S,21S)-18-benzyl-3-[(2S)-butan-2-yl]-12-(hydroxymethyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide
CID 101115658

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of 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?
The InChIKey is QKBBIVYYGFGSBZ-OQSUNEHQSA-N. The full InChI is InChI=1S/C139H227N35O41S6/c1-18-71(13)107-134(210)156-86(51-76-31-21-20-22-32-76)121(197)166-105(69(9)10)132(208)164-94(62-218)127(203)158-89(57-176)123(199)151-82(42-43-103(185)186)112(188)144-55-102(184)148-96(64-220)138(214)173-47-29-36-98(173)129(205)170-108(72(14)19-2)135(211)160-91(59-178)124(200)155-87(53-100(143)182)120(196)149-79(33-23-26-44-140)114(190)154-85(52-77-38-40-78(181)41-39-77)119(195)163-95(63-219)128(204)167-104(68(7)8)131(207)152-81(35-25-28-46-142)115(191)157-88(56-175)122(198)150-80(34-24-27-45-141)116(192)162-93(61-217)126(202)159-90(58-177)125(201)161-92(60-216)113(189)145-54-101(183)147-83(49-66(3)4)118(194)153-84(50-67(5)6)117(193)146-73(15)111(187)171-110(75(17)180)137(213)168-106(70(11)12)133(209)172-109(74(16)179)136(212)165-97(65-221)139(215)174-48-30-37-99(174)130(206)169-107/h20-22,31-32,38-41,66-75,79-99,104-110,175-181,216-221H,18-19,23-30,33-37,42-65,140-142H2,1-17H3,(H2,143,182)(H,144,188)(H,145,189)(H,146,193)(H,147,183)(H,148,184)(H,149,196)(H,150,198)(H,151,199)(H,152,207)(H,153,194)(H,154,190)(H,155,200)(H,156,210)(H,157,191)(H,158,203)(H,159,202)(H,160,211)(H,161,201)(H,162,192)(H,163,195)(H,164,208)(H,165,212)(H,166,197)(H,167,204)(H,168,213)(H,169,206)(H,170,205)(H,171,187)(H,172,209)(H,185,186)/t71-,72-,73-,74-,75-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,104-,105-,106-,107-,108-,109-,110-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 3236.95 g/mol, XLogP of -13.90, 44 rotatable bonds, 47 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44559665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).