(3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid

C57H87N13O21S2 — CID 25208579

IUPAC(3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid
SMILESCC[C@H](C)[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C57H87N13O21S2/c1-7-27(3)43-52(86)62-31(12-9-10-18-58)46(80)67-37(56(90)91)26-92-93-57(5,6)45(59)54(88)66-36(25-71)50(84)69-44(28(4)8-2)53(87)64-32(20-29-14-16-30(72)17-15-29)47(81)65-35(23-42(78)79)55(89)70-19-11-13-38(70)51(85)60-24-39(73)61-33(21-40(74)75)48(82)63-34(22-41(76)77)49(83)68-43/h14-17,27-28,31-38,43-45,71-72H,7-13,18-26,58-59H2,1-6H3,(H,60,85)(H,61,73)(H,62,86)(H,63,82)(H,64,87)(H,65,81)(H,66,88)(H,67,80)(H,68,83)(H,69,84)(H,74,75)(H,76,77)(H,78,79)(H,90,91)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,43+,44+,45-/m0/s1
InChIKeyJJYUDRZFACUWIS-KDLQUIBUSA-N
MW1354.53 g/mol
LogP-4.37
Rot. Bonds18

About (3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid

(3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid (PubChem CID 25208579) has the molecular formula C57H87N13O21S2 and a molecular weight of 1354.53 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid
PubChem CID25208579
Molecular FormulaC57H87N13O21S2
Molecular Weight1354.53 g/mol
Exact Mass1353.56
IUPAC Name(3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid
SMILESCC[C@H](C)[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C57H87N13O21S2/c1-7-27(3)43-52(86)62-31(12-9-10-18-58)46(80)67-37(56(90)91)26-92-93-57(5,6)45(59)54(88)66-36(25-71)50(84)69-44(28(4)8-2)53(87)64-32(20-29-14-16-30(72)17-15-29)47(81)65-35(23-42(78)79)55(89)70-19-11-13-38(70)51(85)60-24-39(73)61-33(21-40(74)75)48(82)63-34(22-41(76)77)49(83)68-43/h14-17,27-28,31-38,43-45,71-72H,7-13,18-26,58-59H2,1-6H3,(H,60,85)(H,61,73)(H,62,86)(H,63,82)(H,64,87)(H,65,81)(H,66,88)(H,67,80)(H,68,83)(H,69,84)(H,74,75)(H,76,77)(H,78,79)(H,90,91)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,43+,44+,45-/m0/s1
InChIKeyJJYUDRZFACUWIS-KDLQUIBUSA-N
XLogP-4.37
TPSA553.01 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.53
LogP ≤ 5-4.37
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid with MolForge

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Related Compounds

(3S,6S,9S,12S,15R,20R,23R,26S,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid
CID 44571077
2-[(3S,6S,9S,15S,18S,24S)-15-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetic acid
CID 44606135
15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid
CID 74429457
(3S,6R,11R,17S,20S,23S,26S,32S,35S)-6-amino-20-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-17-(2-carboxyethyl)-23-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-32-(2-methylsulfanylethyl)-2,5,13,16,19,22,25,28,31,34-decaoxo-8,9-dithia-1,4,12,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-11-carboxylic acid
CID 90489002
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
(3S,6S,9S,12S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 11239323
2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-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-40-yl]acetic acid
CID 23731257
2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(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-28-yl]acetic acid
CID 155558529
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
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
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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid?
The IUPAC name of (3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid (CID 25208579) is (3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid.
What is the SMILES notation for (3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid?
The canonical SMILES for (3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid is CC[C@H](C)[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC1=O.
What is the InChIKey of (3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid?
The InChIKey is JJYUDRZFACUWIS-KDLQUIBUSA-N. The full InChI is InChI=1S/C57H87N13O21S2/c1-7-27(3)43-52(86)62-31(12-9-10-18-58)46(80)67-37(56(90)91)26-92-93-57(5,6)45(59)54(88)66-36(25-71)50(84)69-44(28(4)8-2)53(87)64-32(20-29-14-16-30(72)17-15-29)47(81)65-35(23-42(78)79)55(89)70-19-11-13-38(70)51(85)60-24-39(73)61-33(21-40(74)75)48(82)63-34(22-41(76)77)49(83)68-43/h14-17,27-28,31-38,43-45,71-72H,7-13,18-26,58-59H2,1-6H3,(H,60,85)(H,61,73)(H,62,86)(H,63,82)(H,64,87)(H,65,81)(H,66,88)(H,67,80)(H,68,83)(H,69,84)(H,74,75)(H,76,77)(H,78,79)(H,90,91)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,43+,44+,45-/m0/s1.
What are the key properties of (3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid?
(3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid has a molecular weight of 1354.53 g/mol, XLogP of -4.37, 18 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid is sourced from PubChem (CID 25208579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).