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

C53H105N5O6S4 — CID 176754714

IUPAC2-[2-hydroxyethyl-[3-(tetradecyldisulfanyl)propanoyl]amino]-N-[2-[2-[[2-[2-hydroxyethyl-[3-(tetradecyldisulfanyl)propanoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethyl]-3-methylbutanamide
SMILESCCCCCCCCCCCCCCSSCCC(=O)N(CCO)C(C(=O)NCCN(C)CCNC(=O)C(C(C)C)N(CCO)C(=O)CCSSCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C53H105N5O6S4/c1-8-10-12-14-16-18-20-22-24-26-28-30-42-65-67-44-32-48(61)57(38-40-59)50(46(3)4)52(63)54-34-36-56(7)37-35-55-53(64)51(47(5)6)58(39-41-60)49(62)33-45-68-66-43-31-29-27-25-23-21-19-17-15-13-11-9-2/h46-47,50-51,59-60H,8-45H2,1-7H3,(H,54,63)(H,55,64)
InChIKeyBCPMSSMBEKQLIP-UHFFFAOYSA-N
MW1036.72 g/mol
LogP11.79
Rot. Bonds50

About 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

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 (PubChem CID 176754714) has the molecular formula C53H105N5O6S4 and a molecular weight of 1036.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[3-(tetradecyldisulfanyl)propanoyl]amino]-N-[2-[2-[[2-[2-hydroxyethyl-[3-(tetradecyldisulfanyl)propanoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethyl]-3-methylbutanamide
PubChem CID176754714
Molecular FormulaC53H105N5O6S4
Molecular Weight1036.72 g/mol
Exact Mass1035.69
IUPAC Name2-[2-hydroxyethyl-[3-(tetradecyldisulfanyl)propanoyl]amino]-N-[2-[2-[[2-[2-hydroxyethyl-[3-(tetradecyldisulfanyl)propanoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethyl]-3-methylbutanamide
SMILESCCCCCCCCCCCCCCSSCCC(=O)N(CCO)C(C(=O)NCCN(C)CCNC(=O)C(C(C)C)N(CCO)C(=O)CCSSCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C53H105N5O6S4/c1-8-10-12-14-16-18-20-22-24-26-28-30-42-65-67-44-32-48(61)57(38-40-59)50(46(3)4)52(63)54-34-36-56(7)37-35-55-53(64)51(47(5)6)58(39-41-60)49(62)33-45-68-66-43-31-29-27-25-23-21-19-17-15-13-11-9-2/h46-47,50-51,59-60H,8-45H2,1-7H3,(H,54,63)(H,55,64)
InChIKeyBCPMSSMBEKQLIP-UHFFFAOYSA-N
XLogP11.79
TPSA142.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds50
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.72
LogP ≤ 511.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
(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-[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-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
CID 170530512
(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
(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
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
N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide
CID 176754730
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCSSCCC(=O)N(CCO)C(C(=O)NCCN(C)CCNC(=O)C(C(C)C)N(CCO)C(=O)CCSSCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of 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?
The InChIKey is BCPMSSMBEKQLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H105N5O6S4/c1-8-10-12-14-16-18-20-22-24-26-28-30-42-65-67-44-32-48(61)57(38-40-59)50(46(3)4)52(63)54-34-36-56(7)37-35-55-53(64)51(47(5)6)58(39-41-60)49(62)33-45-68-66-43-31-29-27-25-23-21-19-17-15-13-11-9-2/h46-47,50-51,59-60H,8-45H2,1-7H3,(H,54,63)(H,55,64).
What are the key properties of 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?
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 has a molecular weight of 1036.72 g/mol, XLogP of 11.79, 50 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176754714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).