N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide

C55H105N5O6 — CID 176754722

IUPACN-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCO)C(C(=O)NCCN(C)CCNC(=O)C(C1CC1)N(CCO)C(=O)CCCCCCCCCCCCCCCCC)C1CC1
InChIInChI=1S/C55H105N5O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50(63)59(44-46-61)52(48-36-37-48)54(65)56-40-42-58(3)43-41-57-55(66)53(49-38-39-49)60(45-47-62)51(64)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48-49,52-53,61-62H,4-47H2,1-3H3,(H,56,65)(H,57,66)
InChIKeyVUDQLPUUGGRMKF-UHFFFAOYSA-N
MW932.47 g/mol
LogP10.87
Rot. Bonds48

About N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide

N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide (PubChem CID 176754722) has the molecular formula C55H105N5O6 and a molecular weight of 932.47 g/mol. Its IUPAC name is N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide.

Molecular Properties

Compound NameN-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide
PubChem CID176754722
Molecular FormulaC55H105N5O6
Molecular Weight932.47 g/mol
Exact Mass931.81
IUPAC NameN-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCO)C(C(=O)NCCN(C)CCNC(=O)C(C1CC1)N(CCO)C(=O)CCCCCCCCCCCCCCCCC)C1CC1
InChIInChI=1S/C55H105N5O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50(63)59(44-46-61)52(48-36-37-48)54(65)56-40-42-58(3)43-41-57-55(66)53(49-38-39-49)60(45-47-62)51(64)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48-49,52-53,61-62H,4-47H2,1-3H3,(H,56,65)(H,57,66)
InChIKeyVUDQLPUUGGRMKF-UHFFFAOYSA-N
XLogP10.87
TPSA142.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.47
LogP ≤ 510.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide with MolForge

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Related Compounds

N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide
CID 176754730
(Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide
CID 176754710
N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide
CID 170098795
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
N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide
CID 170098630
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
N-(2-hydroxyethyl)-N-pentan-3-ylnonanamide
CID 54994470
(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
(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
(2S)-2-[2-hydroxyethyl(tetradecanoyl)amino]propanoic acid
CID 54563283
N-[3-[2-hydroxyethyl(methyl)amino]propyl]pentadecanamide
CID 102462917

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide?
The IUPAC name of 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) is N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide.
What is the SMILES notation for N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide?
The canonical SMILES for N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N(CCO)C(C(=O)NCCN(C)CCNC(=O)C(C1CC1)N(CCO)C(=O)CCCCCCCCCCCCCCCCC)C1CC1.
What is the InChIKey of N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide?
The InChIKey is VUDQLPUUGGRMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H105N5O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50(63)59(44-46-61)52(48-36-37-48)54(65)56-40-42-58(3)43-41-57-55(66)53(49-38-39-49)60(45-47-62)51(64)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48-49,52-53,61-62H,4-47H2,1-3H3,(H,56,65)(H,57,66).
What are the key properties of N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide?
N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide has a molecular weight of 932.47 g/mol, XLogP of 10.87, 48 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide is sourced from PubChem (CID 176754722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).