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

C33H50N4O3S — CID 155529937

IUPACbenzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C33H50N4O3S/c1-2-3-4-5-6-7-8-9-10-18-25-34-32(41)35-26-19-17-24-30(31(38)36-29-22-15-12-16-23-29)37-33(39)40-27-28-20-13-11-14-21-28/h11-16,20-23,30H,2-10,17-19,24-27H2,1H3,(H,36,38)(H,37,39)(H2,34,35,41)/t30-/m0/s1
InChIKeyMYNFAHDYUSQIKK-PMERELPUSA-N
MW582.86 g/mol
LogP7.48
Rot. Bonds21

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

benzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 155529937) has the molecular formula C33H50N4O3S and a molecular weight of 582.86 g/mol. Its IUPAC name is benzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
PubChem CID155529937
Molecular FormulaC33H50N4O3S
Molecular Weight582.86 g/mol
Exact Mass582.36
IUPAC Namebenzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C33H50N4O3S/c1-2-3-4-5-6-7-8-9-10-18-25-34-32(41)35-26-19-17-24-30(31(38)36-29-22-15-12-16-23-29)37-33(39)40-27-28-20-13-11-14-21-28/h11-16,20-23,30H,2-10,17-19,24-27H2,1H3,(H,36,38)(H,37,39)(H2,34,35,41)/t30-/m0/s1
InChIKeyMYNFAHDYUSQIKK-PMERELPUSA-N
XLogP7.48
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.86
LogP ≤ 57.48
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate (CID 155529937) is benzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate is CCCCCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is MYNFAHDYUSQIKK-PMERELPUSA-N. The full InChI is InChI=1S/C33H50N4O3S/c1-2-3-4-5-6-7-8-9-10-18-25-34-32(41)35-26-19-17-24-30(31(38)36-29-22-15-12-16-23-29)37-33(39)40-27-28-20-13-11-14-21-28/h11-16,20-23,30H,2-10,17-19,24-27H2,1H3,(H,36,38)(H,37,39)(H2,34,35,41)/t30-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1-anilino-6-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 582.86 g/mol, XLogP of 7.48, 21 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-(dodecylcarbamothioylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 155529937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).