benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate

C31H38F2N2O4S — CID 173159239

IUPACbenzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate
SMILESCCCCS(=O)(=O)C(c1cc(F)cc(F)c1)[C@H](CCNCc1cccc(CC)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H38F2N2O4S/c1-3-5-16-40(37,38)30(26-18-27(32)20-28(33)19-26)29(35-31(36)39-22-24-10-7-6-8-11-24)14-15-34-21-25-13-9-12-23(4-2)17-25/h6-13,17-20,29-30,34H,3-5,14-16,21-22H2,1-2H3,(H,35,36)/t29-,30?/m0/s1
InChIKeyBZALEIFQEQSUKB-UFXYQILXSA-N
MW572.72 g/mol
LogP6.26
Rot. Bonds15

About benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate

benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate (PubChem CID 173159239) has the molecular formula C31H38F2N2O4S and a molecular weight of 572.72 g/mol. Its IUPAC name is benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate
PubChem CID173159239
Molecular FormulaC31H38F2N2O4S
Molecular Weight572.72 g/mol
Exact Mass572.25
IUPAC Namebenzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate
SMILESCCCCS(=O)(=O)C(c1cc(F)cc(F)c1)[C@H](CCNCc1cccc(CC)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H38F2N2O4S/c1-3-5-16-40(37,38)30(26-18-27(32)20-28(33)19-26)29(35-31(36)39-22-24-10-7-6-8-11-24)14-15-34-21-25-13-9-12-23(4-2)17-25/h6-13,17-20,29-30,34H,3-5,14-16,21-22H2,1-2H3,(H,35,36)/t29-,30?/m0/s1
InChIKeyBZALEIFQEQSUKB-UFXYQILXSA-N
XLogP6.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate (CID 173159239) is benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate is CCCCS(=O)(=O)C(c1cc(F)cc(F)c1)[C@H](CCNCc1cccc(CC)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate?
The InChIKey is BZALEIFQEQSUKB-UFXYQILXSA-N. The full InChI is InChI=1S/C31H38F2N2O4S/c1-3-5-16-40(37,38)30(26-18-27(32)20-28(33)19-26)29(35-31(36)39-22-24-10-7-6-8-11-24)14-15-34-21-25-13-9-12-23(4-2)17-25/h6-13,17-20,29-30,34H,3-5,14-16,21-22H2,1-2H3,(H,35,36)/t29-,30?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate?
benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate has a molecular weight of 572.72 g/mol, XLogP of 6.26, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 173159239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).