3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid

C50H75N13O17 — CID 118696066

IUPAC3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid
SMILESC=C1NC(CC(N)=O)C(=O)N2CC(O)CC2C(=O)NCC(=O)NC(CC(=O)NC(Cc2ccccc2)C(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N2CC(O)CC2C(=O)NC1C(C)OC
InChIInChI=1S/C50H75N13O17/c1-24-41(26(3)80-4)60-48(77)36-18-29(66)23-63(36)50(79)42(25(2)64)61-45(74)30(12-8-9-15-51)58-44(73)31(13-14-40(70)71)59-46(75)33(20-38(68)56-32(43(53)72)16-27-10-6-5-7-11-27)57-39(69)21-54-47(76)35-17-28(65)22-62(35)49(78)34(55-24)19-37(52)67/h5-7,10-11,25-26,28-36,41-42,55,64-66H,1,8-9,12-23,51H2,2-4H3,(H2,52,67)(H2,53,72)(H,54,76)(H,56,68)(H,57,69)(H,58,73)(H,59,75)(H,60,77)(H,61,74)(H,70,71)
InChIKeySALOFCSMMMLVCX-UHFFFAOYSA-N
MW1130.22 g/mol
LogP-7.18
Rot. Bonds18

About 3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid

3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid (PubChem CID 118696066) has the molecular formula C50H75N13O17 and a molecular weight of 1130.22 g/mol. Its IUPAC name is 3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid
PubChem CID118696066
Molecular FormulaC50H75N13O17
Molecular Weight1130.22 g/mol
Exact Mass1129.54
IUPAC Name3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid
SMILESC=C1NC(CC(N)=O)C(=O)N2CC(O)CC2C(=O)NCC(=O)NC(CC(=O)NC(Cc2ccccc2)C(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N2CC(O)CC2C(=O)NC1C(C)OC
InChIInChI=1S/C50H75N13O17/c1-24-41(26(3)80-4)60-48(77)36-18-29(66)23-63(36)50(79)42(25(2)64)61-45(74)30(12-8-9-15-51)58-44(73)31(13-14-40(70)71)59-46(75)33(20-38(68)56-32(43(53)72)16-27-10-6-5-7-11-27)57-39(69)21-54-47(76)35-17-28(65)22-62(35)49(78)34(55-24)19-37(52)67/h5-7,10-11,25-26,28-36,41-42,55,64-66H,1,8-9,12-23,51H2,2-4H3,(H2,52,67)(H2,53,72)(H,54,76)(H,56,68)(H,57,69)(H,58,73)(H,59,75)(H,60,77)(H,61,74)(H,70,71)
InChIKeySALOFCSMMMLVCX-UHFFFAOYSA-N
XLogP-7.18
TPSA475.77 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.22
LogP ≤ 5-7.18
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid with MolForge

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Related Compounds

3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid
CID 89426284
3-[(2S,5S,8S,11S,14S,17S,20S,26S)-5-(4-aminobutyl)-17,26-bis(2-amino-2-oxoethyl)-11,20-bis(3-aminopropyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 11457361
3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
CID 172877913
3-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid
CID 11147402
2-[[2-[[2-[[2-[[1-[2-[[9-amino-6-(4-aminobutyl)-28-hydroxy-3,17,20-tris(hydroxymethyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carbonyl]amino]-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[19-(4-aminobutyl)-25-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-(2-amino-2-oxoethyl)-22,33-bis(3-carbamimidamidopropyl)-8-hydroxy-16-(1-hydroxyethyl)-36-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-2,5,11,14,17,20,23,31,34,37,44-undecaoxo-27,28,40,41-tetrathia-3,6,12,15,18,21,24,32,35,38,45-undecazatricyclo[28.8.7.06,10]pentatetracontan-43-yl]butanediamide
CID 177414140
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-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid
CID 162819274
3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid
CID 167093238
2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid
CID 131955142
3-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-benzyl-17,20-bis(2-carboxyethyl)-14-(carboxymethyl)-23-[(1R)-1-hydroxyethyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 177376395
(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
3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid?
The IUPAC name of 3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid (CID 118696066) is 3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid.
What is the SMILES notation for 3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid?
The canonical SMILES for 3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid is C=C1NC(CC(N)=O)C(=O)N2CC(O)CC2C(=O)NCC(=O)NC(CC(=O)NC(Cc2ccccc2)C(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N2CC(O)CC2C(=O)NC1C(C)OC.
What is the InChIKey of 3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid?
The InChIKey is SALOFCSMMMLVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H75N13O17/c1-24-41(26(3)80-4)60-48(77)36-18-29(66)23-63(36)50(79)42(25(2)64)61-45(74)30(12-8-9-15-51)58-44(73)31(13-14-40(70)71)59-46(75)33(20-38(68)56-32(43(53)72)16-27-10-6-5-7-11-27)57-39(69)21-54-47(76)35-17-28(65)22-62(35)49(78)34(55-24)19-37(52)67/h5-7,10-11,25-26,28-36,41-42,55,64-66H,1,8-9,12-23,51H2,2-4H3,(H2,52,67)(H2,53,72)(H,54,76)(H,56,68)(H,57,69)(H,58,73)(H,59,75)(H,60,77)(H,61,74)(H,70,71).
What are the key properties of 3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid?
3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid has a molecular weight of 1130.22 g/mol, XLogP of -7.18, 18 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-24-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-11,32-dihydroxy-15-(1-hydroxyethyl)-6-(1-methoxyethyl)-5-methylidene-2,8,14,17,20,23,26,29-octaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid is sourced from PubChem (CID 118696066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).