22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate

C40H56N2O4 — CID 100958213

IUPAC22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate
SMILESC[C@H](NC(=O)OCCCCCCCCCC#CC#CCCCCCCCCCOC(=O)N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H56N2O4/c1-35(37-29-23-21-24-30-37)41-39(43)45-33-27-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-28-34-46-40(44)42-36(2)38-31-25-22-26-32-38/h21-26,29-32,35-36H,7-20,27-28,33-34H2,1-2H3,(H,41,43)(H,42,44)/t35-,36-/m0/s1
InChIKeyYTCSQXCMMLHIII-ZPGRZCPFSA-N
MW628.90 g/mol
LogP10.21
Rot. Bonds22

About 22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate

22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate (PubChem CID 100958213) has the molecular formula C40H56N2O4 and a molecular weight of 628.90 g/mol. Its IUPAC name is 22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate
PubChem CID100958213
Molecular FormulaC40H56N2O4
Molecular Weight628.90 g/mol
Exact Mass628.42
IUPAC Name22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate
SMILESC[C@H](NC(=O)OCCCCCCCCCC#CC#CCCCCCCCCCOC(=O)N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H56N2O4/c1-35(37-29-23-21-24-30-37)41-39(43)45-33-27-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-28-34-46-40(44)42-36(2)38-31-25-22-26-32-38/h21-26,29-32,35-36H,7-20,27-28,33-34H2,1-2H3,(H,41,43)(H,42,44)/t35-,36-/m0/s1
InChIKeyYTCSQXCMMLHIII-ZPGRZCPFSA-N
XLogP10.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate 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

butyl N-(1-phenylethyl)carbamate
CID 571821
dec-9-enyl N-(1-phenylethyl)carbamate
CID 596192
N,N'-bis[1-(4-methylphenyl)ethyl]hexadeca-7,9-diynediamide
CID 122396219
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
(Z)-N-(1-phenylethyl)icos-11-en-2-ynamide
CID 70506043
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107

Frequently Asked Questions

What is the IUPAC name of 22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate?
The IUPAC name of 22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate (CID 100958213) is 22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate.
What is the SMILES notation for 22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate?
The canonical SMILES for 22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate is C[C@H](NC(=O)OCCCCCCCCCC#CC#CCCCCCCCCCOC(=O)N[C@@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of 22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate?
The InChIKey is YTCSQXCMMLHIII-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H56N2O4/c1-35(37-29-23-21-24-30-37)41-39(43)45-33-27-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-28-34-46-40(44)42-36(2)38-31-25-22-26-32-38/h21-26,29-32,35-36H,7-20,27-28,33-34H2,1-2H3,(H,41,43)(H,42,44)/t35-,36-/m0/s1.
What are the key properties of 22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate?
22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate has a molecular weight of 628.90 g/mol, XLogP of 10.21, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate is sourced from PubChem (CID 100958213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).