N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide

C63H123N7O9 — CID 170099115

IUPACN-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCO)C(C(=O)NCCN(CCNC(=O)C(C(C)C)N(CCO)C(=O)CCCCCCCCCCC)CCNC(=O)C(C(C)C)N(CCO)C(=O)CCCCCCCCCCC)C(C)C
InChIInChI=1S/C63H123N7O9/c1-10-13-16-19-22-25-28-31-34-37-55(74)68(46-49-71)58(52(4)5)61(77)64-40-43-67(44-41-65-62(78)59(53(6)7)69(47-50-72)56(75)38-35-32-29-26-23-20-17-14-11-2)45-42-66-63(79)60(54(8)9)70(48-51-73)57(76)39-36-33-30-27-24-21-18-15-12-3/h52-54,58-60,71-73H,10-51H2,1-9H3,(H,64,77)(H,65,78)(H,66,79)
InChIKeyDXKFRKJJFNNNCB-UHFFFAOYSA-N
MW1122.72 g/mol
LogP9.94
Rot. Bonds54

About N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide

N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide (PubChem CID 170099115) has the molecular formula C63H123N7O9 and a molecular weight of 1122.72 g/mol. Its IUPAC name is N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide.

Molecular Properties

Compound NameN-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide
PubChem CID170099115
Molecular FormulaC63H123N7O9
Molecular Weight1122.72 g/mol
Exact Mass1121.94
IUPAC NameN-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCO)C(C(=O)NCCN(CCNC(=O)C(C(C)C)N(CCO)C(=O)CCCCCCCCCCC)CCNC(=O)C(C(C)C)N(CCO)C(=O)CCCCCCCCCCC)C(C)C
InChIInChI=1S/C63H123N7O9/c1-10-13-16-19-22-25-28-31-34-37-55(74)68(46-49-71)58(52(4)5)61(77)64-40-43-67(44-41-65-62(78)59(53(6)7)69(47-50-72)56(75)38-35-32-29-26-23-20-17-14-11-2)45-42-66-63(79)60(54(8)9)70(48-51-73)57(76)39-36-33-30-27-24-21-18-15-12-3/h52-54,58-60,71-73H,10-51H2,1-9H3,(H,64,77)(H,65,78)(H,66,79)
InChIKeyDXKFRKJJFNNNCB-UHFFFAOYSA-N
XLogP9.94
TPSA212.16 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.72
LogP ≤ 59.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide with MolForge

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Related Compounds

(9Z,12Z)-N-[1-[2-[bis[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)octadeca-9,12-dienamide
CID 170099165
N-[2-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
CID 170530512
2-[2-hydroxyethyl-[3-(tetradecyldisulfanyl)propanoyl]amino]-N-[2-[2-[[2-[2-hydroxyethyl-[3-(tetradecyldisulfanyl)propanoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethyl]-3-methylbutanamide
CID 176754714
(9Z,12Z)-N-(2-aminoethyl)-N-[1-[2-[2-[[2-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide
CID 170100173
(9Z,12Z)-N-[3-methyl-1-[2-[methyl-[2-[[3-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]-propylamino]butanoyl]amino]ethyl]amino]ethylamino]-1-oxobutan-2-yl]-N-propyloctadeca-9,12-dienamide
CID 176754805
N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide
CID 176754722
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577
(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide
CID 176754736
N-[3-(dimethylamino)propyl]-N-[1-[3-[2-[2-[2-[[2-[3-(dimethylamino)propyl-octadecanoylamino]-3-methylbutanoyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-3-methyl-1-oxobutan-2-yl]octadecanamide
CID 170530500
(2S)-2-[2-hydroxyethyl(tetradecanoyl)amino]propanoic acid
CID 54563283
N-(2-hydroxyethyl)-N-pentan-3-ylnonanamide
CID 54994470
(Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide
CID 176754738

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide?
The IUPAC name of N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide (CID 170099115) is N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide.
What is the SMILES notation for N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide?
The canonical SMILES for N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide is CCCCCCCCCCCC(=O)N(CCO)C(C(=O)NCCN(CCNC(=O)C(C(C)C)N(CCO)C(=O)CCCCCCCCCCC)CCNC(=O)C(C(C)C)N(CCO)C(=O)CCCCCCCCCCC)C(C)C.
What is the InChIKey of N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide?
The InChIKey is DXKFRKJJFNNNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H123N7O9/c1-10-13-16-19-22-25-28-31-34-37-55(74)68(46-49-71)58(52(4)5)61(77)64-40-43-67(44-41-65-62(78)59(53(6)7)69(47-50-72)56(75)38-35-32-29-26-23-20-17-14-11-2)45-42-66-63(79)60(54(8)9)70(48-51-73)57(76)39-36-33-30-27-24-21-18-15-12-3/h52-54,58-60,71-73H,10-51H2,1-9H3,(H,64,77)(H,65,78)(H,66,79).
What are the key properties of N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide?
N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide has a molecular weight of 1122.72 g/mol, XLogP of 9.94, 54 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[bis[2-[[2-[dodecanoyl(2-hydroxyethyl)amino]-3-methylbutanoyl]amino]ethyl]amino]ethylamino]-3-methyl-1-oxobutan-2-yl]-N-(2-hydroxyethyl)dodecanamide is sourced from PubChem (CID 170099115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).