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

C31H46N4O3S — CID 155512388

IUPACbenzyl N-[(2S)-1-anilino-6-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C31H46N4O3S/c1-2-3-4-5-6-7-8-16-23-32-30(39)33-24-17-15-22-28(29(36)34-27-20-13-10-14-21-27)35-31(37)38-25-26-18-11-9-12-19-26/h9-14,18-21,28H,2-8,15-17,22-25H2,1H3,(H,34,36)(H,35,37)(H2,32,33,39)/t28-/m0/s1
InChIKeyTVLUISYLQJEAGO-NDEPHWFRSA-N
MW554.80 g/mol
LogP6.70
Rot. Bonds19

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

benzyl N-[(2S)-1-anilino-6-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 155512388) has the molecular formula C31H46N4O3S and a molecular weight of 554.80 g/mol. Its IUPAC name is benzyl N-[(2S)-1-anilino-6-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-anilino-6-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
PubChem CID155512388
Molecular FormulaC31H46N4O3S
Molecular Weight554.80 g/mol
Exact Mass554.33
IUPAC Namebenzyl N-[(2S)-1-anilino-6-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C31H46N4O3S/c1-2-3-4-5-6-7-8-16-23-32-30(39)33-24-17-15-22-28(29(36)34-27-20-13-10-14-21-27)35-31(37)38-25-26-18-11-9-12-19-26/h9-14,18-21,28H,2-8,15-17,22-25H2,1H3,(H,34,36)(H,35,37)(H2,32,33,39)/t28-/m0/s1
InChIKeyTVLUISYLQJEAGO-NDEPHWFRSA-N
XLogP6.70
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 56.70
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-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-anilino-6-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate (CID 155512388) is benzyl N-[(2S)-1-anilino-6-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-anilino-6-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-anilino-6-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate is CCCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-anilino-6-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is TVLUISYLQJEAGO-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H46N4O3S/c1-2-3-4-5-6-7-8-16-23-32-30(39)33-24-17-15-22-28(29(36)34-27-20-13-10-14-21-27)35-31(37)38-25-26-18-11-9-12-19-26/h9-14,18-21,28H,2-8,15-17,22-25H2,1H3,(H,34,36)(H,35,37)(H2,32,33,39)/t28-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-anilino-6-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1-anilino-6-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 554.80 g/mol, XLogP of 6.70, 19 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-(decylcarbamothioylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 155512388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).