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

C29H42N4O3S — CID 155512728

IUPACbenzyl N-[(2S)-1-anilino-6-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C29H42N4O3S/c1-2-3-4-5-6-14-21-30-28(37)31-22-15-13-20-26(27(34)32-25-18-11-8-12-19-25)33-29(35)36-23-24-16-9-7-10-17-24/h7-12,16-19,26H,2-6,13-15,20-23H2,1H3,(H,32,34)(H,33,35)(H2,30,31,37)/t26-/m0/s1
InChIKeyNUWUAXVOJNDVOZ-SANMLTNESA-N
MW526.75 g/mol
LogP5.91
Rot. Bonds17

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

benzyl N-[(2S)-1-anilino-6-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 155512728) has the molecular formula C29H42N4O3S and a molecular weight of 526.75 g/mol. Its IUPAC name is benzyl N-[(2S)-1-anilino-6-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-anilino-6-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
PubChem CID155512728
Molecular FormulaC29H42N4O3S
Molecular Weight526.75 g/mol
Exact Mass526.30
IUPAC Namebenzyl N-[(2S)-1-anilino-6-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C29H42N4O3S/c1-2-3-4-5-6-14-21-30-28(37)31-22-15-13-20-26(27(34)32-25-18-11-8-12-19-25)33-29(35)36-23-24-16-9-7-10-17-24/h7-12,16-19,26H,2-6,13-15,20-23H2,1H3,(H,32,34)(H,33,35)(H2,30,31,37)/t26-/m0/s1
InChIKeyNUWUAXVOJNDVOZ-SANMLTNESA-N
XLogP5.91
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 55.91
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-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-anilino-6-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate (CID 155512728) is benzyl N-[(2S)-1-anilino-6-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-anilino-6-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-anilino-6-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate is CCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-anilino-6-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is NUWUAXVOJNDVOZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H42N4O3S/c1-2-3-4-5-6-14-21-30-28(37)31-22-15-13-20-26(27(34)32-25-18-11-8-12-19-25)33-29(35)36-23-24-16-9-7-10-17-24/h7-12,16-19,26H,2-6,13-15,20-23H2,1H3,(H,32,34)(H,33,35)(H2,30,31,37)/t26-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-anilino-6-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1-anilino-6-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 526.75 g/mol, XLogP of 5.91, 17 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-(octylcarbamothioylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 155512728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).