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

C27H38N4O3S — CID 155554968

IUPACbenzyl N-[(2S)-1-anilino-6-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C27H38N4O3S/c1-2-3-4-12-19-28-26(35)29-20-13-11-18-24(25(32)30-23-16-9-6-10-17-23)31-27(33)34-21-22-14-7-5-8-15-22/h5-10,14-17,24H,2-4,11-13,18-21H2,1H3,(H,30,32)(H,31,33)(H2,28,29,35)/t24-/m0/s1
InChIKeyXTYRJIREBHFBBE-DEOSSOPVSA-N
MW498.69 g/mol
LogP5.13
Rot. Bonds15

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

benzyl N-[(2S)-1-anilino-6-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 155554968) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is benzyl N-[(2S)-1-anilino-6-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-anilino-6-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
PubChem CID155554968
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC Namebenzyl N-[(2S)-1-anilino-6-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C27H38N4O3S/c1-2-3-4-12-19-28-26(35)29-20-13-11-18-24(25(32)30-23-16-9-6-10-17-23)31-27(33)34-21-22-14-7-5-8-15-22/h5-10,14-17,24H,2-4,11-13,18-21H2,1H3,(H,30,32)(H,31,33)(H2,28,29,35)/t24-/m0/s1
InChIKeyXTYRJIREBHFBBE-DEOSSOPVSA-N
XLogP5.13
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 55.13
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-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-anilino-6-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate (CID 155554968) is benzyl N-[(2S)-1-anilino-6-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-anilino-6-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-anilino-6-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate is CCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-anilino-6-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is XTYRJIREBHFBBE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-2-3-4-12-19-28-26(35)29-20-13-11-18-24(25(32)30-23-16-9-6-10-17-23)31-27(33)34-21-22-14-7-5-8-15-22/h5-10,14-17,24H,2-4,11-13,18-21H2,1H3,(H,30,32)(H,31,33)(H2,28,29,35)/t24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-anilino-6-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1-anilino-6-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 498.69 g/mol, XLogP of 5.13, 15 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-(hexylcarbamothioylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 155554968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).