3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide

C59H103N13O18 — CID 176507573

IUPAC3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide
SMILESCCCCCCCCCC(O)CCC1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)C(CC(O)C(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCCCCCC(=O)CCCCCC)NC(=O)CCNC(=O)CNC1=O
InChIInChI=1S/C59H103N13O18/c1-6-8-10-12-13-15-20-24-38(76)26-27-40-53(84)64-33-48(81)63-29-28-47(80)66-39(25-21-17-14-16-19-23-37(75)22-18-11-9-7-2)54(85)69-43(32-46(61)79)56(87)70-42(31-45(60)78)55(86)65-34(3)52(83)68-41(30-44(77)51(62)82)57(88)71-50(36(5)74)59(90)72-49(35(4)73)58(89)67-40/h34-36,38-44,49-50,73-74,76-77H,6-33H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,82)(H,63,81)(H,64,84)(H,65,86)(H,66,80)(H,67,89)(H,68,83)(H,69,85)(H,70,87)(H,71,88)(H,72,90)/t34-,35-,36-,38?,39?,40?,41?,42+,43?,44?,49+,50-/m1/s1
InChIKeyCZQMSPFUTKQPKB-KBMZXQLVSA-N
MW1282.55 g/mol
LogP-3.18
Rot. Bonds33

About 3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide

3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide (PubChem CID 176507573) has the molecular formula C59H103N13O18 and a molecular weight of 1282.55 g/mol. Its IUPAC name is 3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide.

Molecular Properties

Compound Name3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide
PubChem CID176507573
Molecular FormulaC59H103N13O18
Molecular Weight1282.55 g/mol
Exact Mass1281.75
IUPAC Name3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide
SMILESCCCCCCCCCC(O)CCC1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)C(CC(O)C(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCCCCCC(=O)CCCCCC)NC(=O)CCNC(=O)CNC1=O
InChIInChI=1S/C59H103N13O18/c1-6-8-10-12-13-15-20-24-38(76)26-27-40-53(84)64-33-48(81)63-29-28-47(80)66-39(25-21-17-14-16-19-23-37(75)22-18-11-9-7-2)54(85)69-43(32-46(61)79)56(87)70-42(31-45(60)78)55(86)65-34(3)52(83)68-41(30-44(77)51(62)82)57(88)71-50(36(5)74)59(90)72-49(35(4)73)58(89)67-40/h34-36,38-44,49-50,73-74,76-77H,6-33H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,82)(H,63,81)(H,64,84)(H,65,86)(H,66,80)(H,67,89)(H,68,83)(H,69,85)(H,70,87)(H,71,88)(H,72,90)/t34-,35-,36-,38?,39?,40?,41?,42+,43?,44?,49+,50-/m1/s1
InChIKeyCZQMSPFUTKQPKB-KBMZXQLVSA-N
XLogP-3.18
TPSA518.26 Ų
H-Bond Donors17
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.55
LogP ≤ 5-3.18
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide with MolForge

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Related Compounds

(2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide
CID 162941809
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CID 159870812
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CID 11457361
2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide
CID 16741430
3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(ethyl)amino]butyl]piperazine-2,5-dione;3-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-6-(1-hydroxyethyl)piperazine-2,5-dione;3-[4-[2-hydroxypropyl(undecyl)amino]butyl]piperazine-2,5-dione;methyl 3-[[3-(dodecylamino)-3-oxopropyl]-[4-[5-[4-[[3-(dodecylamino)-3-oxopropyl]-(3-oxohexadecyl)amino]butyl]-3,6-dioxopiperazin-2-yl]butyl]amino]propanoate
CID 160717049
2-[(2S,8S,11R,14S,17S,23R,26S,29R,32S,38S,41R,44R)-8,38-bis[3-(diaminomethylideneamino)propyl]-17-(hydroxymethyl)-26,32-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-14-propan-2-yl-11,23,29,41,44-pentakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecazacyclopentatetracont-2-yl]acetamide
CID 122371954
2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide
CID 163065289
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-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
CID 164931460
3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-23-(2-amino-2-oxoethyl)-11-butyl-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-20-(1H-imidazol-5-ylmethyl)-14-methyl-17,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,35-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclopentatriacont-5-yl]propanoic acid
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CID 146204390

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide?
The IUPAC name of 3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide (CID 176507573) is 3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide.
What is the SMILES notation for 3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide?
The canonical SMILES for 3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide is CCCCCCCCCC(O)CCC1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)C(CC(O)C(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCCCCCCC(=O)CCCCCC)NC(=O)CCNC(=O)CNC1=O.
What is the InChIKey of 3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide?
The InChIKey is CZQMSPFUTKQPKB-KBMZXQLVSA-N. The full InChI is InChI=1S/C59H103N13O18/c1-6-8-10-12-13-15-20-24-38(76)26-27-40-53(84)64-33-48(81)63-29-28-47(80)66-39(25-21-17-14-16-19-23-37(75)22-18-11-9-7-2)54(85)69-43(32-46(61)79)56(87)70-42(31-45(60)78)55(86)65-34(3)52(83)68-41(30-44(77)51(62)82)57(88)71-50(36(5)74)59(90)72-49(35(4)73)58(89)67-40/h34-36,38-44,49-50,73-74,76-77H,6-33H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,82)(H,63,81)(H,64,84)(H,65,86)(H,66,80)(H,67,89)(H,68,83)(H,69,85)(H,70,87)(H,71,88)(H,72,90)/t34-,35-,36-,38?,39?,40?,41?,42+,43?,44?,49+,50-/m1/s1.
What are the key properties of 3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide?
3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide has a molecular weight of 1282.55 g/mol, XLogP of -3.18, 33 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S,11R,17R,20S)-5,8-bis(2-amino-2-oxoethyl)-23-(3-hydroxydodecyl)-17,20-bis[(1R)-1-hydroxyethyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-2-(8-oxotetradecyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide is sourced from PubChem (CID 176507573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).