(2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen

C61H109N11O14S — CID 158032379

IUPAC(2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen
SMILESCC(C)(C)n1nnc(CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCC(=O)NCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)CCc2cnc[nH]2)C(=O)O)C(=O)O)n1.[H][H]
InChIInChI=1S/C61H107N11O14S.H2/c1-61(2,3)72-69-53(68-71-72)30-22-18-14-10-7-5-4-6-8-11-16-20-24-32-57(77)70-87(83,84)44-28-33-54(74)63-38-26-21-17-13-9-12-15-19-23-31-56(76)67-52(60(81)82)36-37-55(75)65-40-41-85-42-43-86-47-58(78)64-39-27-25-29-49(59(79)80)45-51(73)35-34-50-46-62-48-66-50;/h46,48-49,52H,4-45,47H2,1-3H3,(H,62,66)(H,63,74)(H,64,78)(H,65,75)(H,67,76)(H,70,77)(H,79,80)(H,81,82);1H/t49-,52+;/m1./s1
InChIKeyFHIIZLCQFHOACN-KUXAKBRQSA-N
MW1252.67 g/mol
LogP7.72
Rot. Bonds57

About (2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen

(2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen (PubChem CID 158032379) has the molecular formula C61H109N11O14S and a molecular weight of 1252.67 g/mol. Its IUPAC name is (2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen.

Molecular Properties

Compound Name(2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen
PubChem CID158032379
Molecular FormulaC61H109N11O14S
Molecular Weight1252.67 g/mol
Exact Mass1251.79
IUPAC Name(2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen
SMILESCC(C)(C)n1nnc(CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCC(=O)NCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)CCc2cnc[nH]2)C(=O)O)C(=O)O)n1.[H][H]
InChIInChI=1S/C61H107N11O14S.H2/c1-61(2,3)72-69-53(68-71-72)30-22-18-14-10-7-5-4-6-8-11-16-20-24-32-57(77)70-87(83,84)44-28-33-54(74)63-38-26-21-17-13-9-12-15-19-23-31-56(76)67-52(60(81)82)36-37-55(75)65-40-41-85-42-43-86-47-58(78)64-39-27-25-29-49(59(79)80)45-51(73)35-34-50-46-62-48-66-50;/h46,48-49,52H,4-45,47H2,1-3H3,(H,62,66)(H,63,74)(H,64,78)(H,65,75)(H,67,76)(H,70,77)(H,79,80)(H,81,82);1H/t49-,52+;/m1./s1
InChIKeyFHIIZLCQFHOACN-KUXAKBRQSA-N
XLogP7.72
TPSA362.05 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds57
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001252.67
LogP ≤ 57.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen with MolForge

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Related Compounds

(2R,7S)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-carboxy-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid
CID 159296964
(2R,7S)-7-(17-carboxyheptadecanoylamino)-2-[3-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-5-(2-hydroxyacetyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxooctanedioic acid
CID 160741671
2-[3-[[7-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 162151376
(2R)-2-[3-[[7-[2-[2-[[(1S)-5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 162151374
(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane
CID 160840763
18-[[4-[2-[2-[(4R)-4-carboxy-7-[(1-carboxy-4-oxopentyl)amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
CID 58427292
(2S)-2-[[(4S)-4-carboxy-4-[6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoylamino]butanoyl]amino]-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 59616538
(2R)-2-[3-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R)-5-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 153204600
(2R)-2-[4-[[2-[2-[2-[[2-[2-(7-acetamido-7-carboxy-4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid
CID 160861546
(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid
CID 71171452
(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid
CID 71171448
(2R)-2-[3-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5R)-5-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 146974526

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen?
The IUPAC name of (2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen (CID 158032379) is (2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen.
What is the SMILES notation for (2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen?
The canonical SMILES for (2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen is CC(C)(C)n1nnc(CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCC(=O)NCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)CCc2cnc[nH]2)C(=O)O)C(=O)O)n1.[H][H].
What is the InChIKey of (2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen?
The InChIKey is FHIIZLCQFHOACN-KUXAKBRQSA-N. The full InChI is InChI=1S/C61H107N11O14S.H2/c1-61(2,3)72-69-53(68-71-72)30-22-18-14-10-7-5-4-6-8-11-16-20-24-32-57(77)70-87(83,84)44-28-33-54(74)63-38-26-21-17-13-9-12-15-19-23-31-56(76)67-52(60(81)82)36-37-55(75)65-40-41-85-42-43-86-47-58(78)64-39-27-25-29-49(59(79)80)45-51(73)35-34-50-46-62-48-66-50;/h46,48-49,52H,4-45,47H2,1-3H3,(H,62,66)(H,63,74)(H,64,78)(H,65,75)(H,67,76)(H,70,77)(H,79,80)(H,81,82);1H/t49-,52+;/m1./s1.
What are the key properties of (2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen?
(2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen has a molecular weight of 1252.67 g/mol, XLogP of 7.72, 57 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[2-[2-[2-[[(4S)-4-[12-[4-[16-(2-tert-butyltetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]dodecanoylamino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-6-(1H-imidazol-5-yl)-4-oxohexanoic acid;molecular hydrogen is sourced from PubChem (CID 158032379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).