N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide

C26H34FN3O2S — CID 146546515

IUPACN-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
SMILESCC(C)(C)NSc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)cc1F
InChIInChI=1S/C26H34FN3O2S/c1-26(2,3)30-33-23-15-14-20(17-21(23)27)28-25(32)22(16-18-10-6-4-7-11-18)29-24(31)19-12-8-5-9-13-19/h4,6-7,10-11,14-15,17,19,22,30H,5,8-9,12-13,16H2,1-3H3,(H,28,32)(H,29,31)/t22-/m0/s1
InChIKeyKJCOGIQTHDFSJV-QFIPXVFZSA-N
MW471.64 g/mol
LogP5.47
Rot. Bonds8

About N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide

N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide (PubChem CID 146546515) has the molecular formula C26H34FN3O2S and a molecular weight of 471.64 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
PubChem CID146546515
Molecular FormulaC26H34FN3O2S
Molecular Weight471.64 g/mol
Exact Mass471.24
IUPAC NameN-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
SMILESCC(C)(C)NSc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)cc1F
InChIInChI=1S/C26H34FN3O2S/c1-26(2,3)30-33-23-15-14-20(17-21(23)27)28-25(32)22(16-18-10-6-4-7-11-18)29-24(31)19-12-8-5-9-13-19/h4,6-7,10-11,14-15,17,19,22,30H,5,8-9,12-13,16H2,1-3H3,(H,28,32)(H,29,31)/t22-/m0/s1
InChIKeyKJCOGIQTHDFSJV-QFIPXVFZSA-N
XLogP5.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-oxo-3-phenyl-1-(3,4,5-trimethoxyanilino)propan-2-yl]cyclohexanecarboxamide
CID 41170779
N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide
CID 146544890
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
N-[1-[4-(tert-butylsulfamoyl)anilino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 146503437
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride
CID 119282882
N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 119282883
5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 11294736
1-(2-aminopropanoyl)-N-[1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide
CID 4964862
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
CID 114311229

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide (CID 146546515) is N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide is CC(C)(C)NSc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)cc1F.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide?
The InChIKey is KJCOGIQTHDFSJV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34FN3O2S/c1-26(2,3)30-33-23-15-14-20(17-21(23)27)28-25(32)22(16-18-10-6-4-7-11-18)29-24(31)19-12-8-5-9-13-19/h4,6-7,10-11,14-15,17,19,22,30H,5,8-9,12-13,16H2,1-3H3,(H,28,32)(H,29,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide?
N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide has a molecular weight of 471.64 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(tert-butylamino)sulfanyl-3-fluoroanilino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 146546515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).