benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate

C28H40N4O3S — CID 155554414

IUPACbenzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C28H40N4O3S/c1-2-3-4-5-13-20-29-27(36)30-21-14-12-19-25(26(33)31-24-17-10-7-11-18-24)32-28(34)35-22-23-15-8-6-9-16-23/h6-11,15-18,25H,2-5,12-14,19-22H2,1H3,(H,31,33)(H,32,34)(H2,29,30,36)/t25-/m0/s1
InChIKeyJQSNCBSBHBARKY-VWLOTQADSA-N
MW512.72 g/mol
LogP5.52
Rot. Bonds16

About benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 155554414) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
PubChem CID155554414
Molecular FormulaC28H40N4O3S
Molecular Weight512.72 g/mol
Exact Mass512.28
IUPAC Namebenzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C28H40N4O3S/c1-2-3-4-5-13-20-29-27(36)30-21-14-12-19-25(26(33)31-24-17-10-7-11-18-24)32-28(34)35-22-23-15-8-6-9-16-23/h6-11,15-18,25H,2-5,12-14,19-22H2,1H3,(H,31,33)(H,32,34)(H2,29,30,36)/t25-/m0/s1
InChIKeyJQSNCBSBHBARKY-VWLOTQADSA-N
XLogP5.52
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 55.52
H-Bond Donors ≤ 54
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-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate (CID 155554414) is benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate is CCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is JQSNCBSBHBARKY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-2-3-4-5-13-20-29-27(36)30-21-14-12-19-25(26(33)31-24-17-10-7-11-18-24)32-28(34)35-22-23-15-8-6-9-16-23/h6-11,15-18,25H,2-5,12-14,19-22H2,1H3,(H,31,33)(H,32,34)(H2,29,30,36)/t25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 512.72 g/mol, XLogP of 5.52, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-anilino-6-(heptylcarbamothioylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 155554414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).