(2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen

C28H31FN2O4S — CID 167661695

IUPAC(2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen
SMILESO=C(C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)CC2CCCC2)cc1)c1ccc(F)cn1.[H][H]
InChIInChI=1S/C28H29FN2O4S.H2/c29-23-10-15-26(30-18-23)27(32)17-22(16-20-6-2-1-3-7-20)28(33)31-24-11-13-25(14-12-24)36(34,35)19-21-8-4-5-9-21;/h1-3,6-7,10-15,18,21-22H,4-5,8-9,16-17,19H2,(H,31,33);1H/t22-;/m1./s1
InChIKeySAWQEVYFNOJOLK-VZYDHVRKSA-N
MW510.63 g/mol
LogP5.50
Rot. Bonds10

About (2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen

(2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen (PubChem CID 167661695) has the molecular formula C28H31FN2O4S and a molecular weight of 510.63 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen
PubChem CID167661695
Molecular FormulaC28H31FN2O4S
Molecular Weight510.63 g/mol
Exact Mass510.20
IUPAC Name(2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen
SMILESO=C(C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)CC2CCCC2)cc1)c1ccc(F)cn1.[H][H]
InChIInChI=1S/C28H29FN2O4S.H2/c29-23-10-15-26(30-18-23)27(32)17-22(16-20-6-2-1-3-7-20)28(33)31-24-11-13-25(14-12-24)36(34,35)19-21-8-4-5-9-21;/h1-3,6-7,10-15,18,21-22H,4-5,8-9,16-17,19H2,(H,31,33);1H/t22-;/m1./s1
InChIKeySAWQEVYFNOJOLK-VZYDHVRKSA-N
XLogP5.50
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-benzyl-N-[4-(cyclobutylmethylsulfonyl)phenyl]-4-oxo-4-pyridin-3-ylbutanamide;molecular hydrogen
CID 167631512
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride
CID 167571775
(2S)-N-cyclooctyl-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541243
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
N-[1-(4-tert-butylsulfinamoylanilino)-1-oxo-3-phenylpropan-2-yl]-5-fluoropyridine-2-carboxamide
CID 156652880
cyclopropanamine;N-[(2S)-1-[4-(cyclopropylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167590572
3-[4-[(5-fluoropyridine-2-carbonyl)amino]phenyl]propanoic acid
CID 104638373
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28541065
5-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-2-carboxamide
CID 102673867

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen?
The IUPAC name of (2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen (CID 167661695) is (2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen.
What is the SMILES notation for (2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen?
The canonical SMILES for (2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen is O=C(C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)CC2CCCC2)cc1)c1ccc(F)cn1.[H][H].
What is the InChIKey of (2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen?
The InChIKey is SAWQEVYFNOJOLK-VZYDHVRKSA-N. The full InChI is InChI=1S/C28H29FN2O4S.H2/c29-23-10-15-26(30-18-23)27(32)17-22(16-20-6-2-1-3-7-20)28(33)31-24-11-13-25(14-12-24)36(34,35)19-21-8-4-5-9-21;/h1-3,6-7,10-15,18,21-22H,4-5,8-9,16-17,19H2,(H,31,33);1H/t22-;/m1./s1.
What are the key properties of (2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen?
(2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen has a molecular weight of 510.63 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen is sourced from PubChem (CID 167661695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).