didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate

C72H135N7O14 — CID 101368973

IUPACdidodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COCCOCCOC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C72H135N7O14/c1-16-18-20-22-24-26-28-30-32-34-38-92-65(81)37-36-57(72(88)93-39-35-33-31-29-27-25-23-21-19-17-2)74-67(83)59(45-52(5)6)76-69(85)61(47-54(9)10)78-71(87)63(49-56(13)14)79-70(86)62(48-55(11)12)77-68(84)60(46-53(7)8)75-66(82)58(44-51(3)4)73-64(80)50-91-43-42-90-41-40-89-15/h51-63H,16-50H2,1-15H3,(H,73,80)(H,74,83)(H,75,82)(H,76,85)(H,77,84)(H,78,87)(H,79,86)/t57?,58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyYHNICMPFHCEHHS-QOCORUNRSA-N
MW1322.91 g/mol
LogP11.04
Rot. Bonds59

About didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate

didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate (PubChem CID 101368973) has the molecular formula C72H135N7O14 and a molecular weight of 1322.91 g/mol. Its IUPAC name is didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate.

Molecular Properties

Compound Namedidodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate
PubChem CID101368973
Molecular FormulaC72H135N7O14
Molecular Weight1322.91 g/mol
Exact Mass1322.01
IUPAC Namedidodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COCCOCCOC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C72H135N7O14/c1-16-18-20-22-24-26-28-30-32-34-38-92-65(81)37-36-57(72(88)93-39-35-33-31-29-27-25-23-21-19-17-2)74-67(83)59(45-52(5)6)76-69(85)61(47-54(9)10)78-71(87)63(49-56(13)14)79-70(86)62(48-55(11)12)77-68(84)60(46-53(7)8)75-66(82)58(44-51(3)4)73-64(80)50-91-43-42-90-41-40-89-15/h51-63H,16-50H2,1-15H3,(H,73,80)(H,74,83)(H,75,82)(H,76,85)(H,77,84)(H,78,87)(H,79,86)/t57?,58-,59-,60-,61-,62-,63-/m0/s1
InChIKeyYHNICMPFHCEHHS-QOCORUNRSA-N
XLogP11.04
TPSA283.99 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds59
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001322.91
LogP ≤ 511.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate with MolForge

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Related Compounds

didodecyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate
CID 102147202
dibutyl 2-[[4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 164724922
[11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium
CID 122232838
dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate
CID 87103755
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
CID 11955893
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170

Frequently Asked Questions

What is the IUPAC name of didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate?
The IUPAC name of didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate (CID 101368973) is didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate.
What is the SMILES notation for didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate?
The canonical SMILES for didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate is CCCCCCCCCCCCOC(=O)CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COCCOCCOC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate?
The InChIKey is YHNICMPFHCEHHS-QOCORUNRSA-N. The full InChI is InChI=1S/C72H135N7O14/c1-16-18-20-22-24-26-28-30-32-34-38-92-65(81)37-36-57(72(88)93-39-35-33-31-29-27-25-23-21-19-17-2)74-67(83)59(45-52(5)6)76-69(85)61(47-54(9)10)78-71(87)63(49-56(13)14)79-70(86)62(48-55(11)12)77-68(84)60(46-53(7)8)75-66(82)58(44-51(3)4)73-64(80)50-91-43-42-90-41-40-89-15/h51-63H,16-50H2,1-15H3,(H,73,80)(H,74,83)(H,75,82)(H,76,85)(H,77,84)(H,78,87)(H,79,86)/t57?,58-,59-,60-,61-,62-,63-/m0/s1.
What are the key properties of didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate?
didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate has a molecular weight of 1322.91 g/mol, XLogP of 11.04, 59 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioate is sourced from PubChem (CID 101368973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).