benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate

C34H51N3O3S — CID 131801626

IUPACbenzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C34H51N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-26-32(41)35-27-20-19-25-31(33(38)36-30-23-16-13-17-24-30)37-34(39)40-28-29-21-14-12-15-22-29/h12-17,21-24,31H,2-11,18-20,25-28H2,1H3,(H,35,41)(H,36,38)(H,37,39)
InChIKeyCJQGLLUJIVNREL-UHFFFAOYSA-N
MW581.87 g/mol
LogP8.71
Rot. Bonds22

About benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate

benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate (PubChem CID 131801626) has the molecular formula C34H51N3O3S and a molecular weight of 581.87 g/mol. Its IUPAC name is benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate
PubChem CID131801626
Molecular FormulaC34H51N3O3S
Molecular Weight581.87 g/mol
Exact Mass581.37
IUPAC Namebenzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C34H51N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-26-32(41)35-27-20-19-25-31(33(38)36-30-23-16-13-17-24-30)37-34(39)40-28-29-21-14-12-15-22-29/h12-17,21-24,31H,2-11,18-20,25-28H2,1H3,(H,35,41)(H,36,38)(H,37,39)
InChIKeyCJQGLLUJIVNREL-UHFFFAOYSA-N
XLogP8.71
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.87
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]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

phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate
CID 71533676
((R)-2-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-ethyl)-carbamic acid benzyl ester
CID 44382187
((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-propyl)-carbamic acid benzyl ester
CID 44382238
N-(3,4-dimethylphenyl)-2-[(phenylmethoxy)carbonylamino]acetamide
CID 824286
benzyl N-[2-(4-fluoroanilino)-2-oxoethyl]carbamate
CID 24207949
Benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3431168
(S)-benzyl 8-(hydroxyamino)-1,8-dioxo-1-(phenylamino)octan-2-ylcarbamate
CID 9931544
6-Benzyloxycarbonylamino-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-hexanoic acid
CID 13339952
6-Benzyloxycarbonylamino-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-hexanoic acid ethyl ester
CID 13500752
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 46830228
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46830229
N-[4-(trans-2-aminocyclopropyl)phenyl]-Nalpha-[(benzyloxy)carbonyl]-L-phenylalaninamide hydrochloride
CID 86729877

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate (CID 131801626) is benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate is CCCCCCCCCCCCCC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate?
The InChIKey is CJQGLLUJIVNREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-26-32(41)35-27-20-19-25-31(33(38)36-30-23-16-13-17-24-30)37-34(39)40-28-29-21-14-12-15-22-29/h12-17,21-24,31H,2-11,18-20,25-28H2,1H3,(H,35,41)(H,36,38)(H,37,39).
What are the key properties of benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate?
benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate has a molecular weight of 581.87 g/mol, XLogP of 8.71, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 131801626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).