(2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide

C24H30FN3O5S — CID 125046992

IUPAC(2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
SMILESCN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C24H30FN3O5S/c1-27(34(2,31)32)17-22(29)28(16-18-10-12-20(25)13-11-18)23(19-7-4-3-5-8-19)24(30)26-15-21-9-6-14-33-21/h3-5,7-8,10-13,21,23H,6,9,14-17H2,1-2H3,(H,26,30)/t21-,23-/m0/s1
InChIKeyQJDQSGMOQHHMKU-GMAHTHKFSA-N
MW491.59 g/mol
LogP2.08
Rot. Bonds10

About (2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide

(2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (PubChem CID 125046992) has the molecular formula C24H30FN3O5S and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
PubChem CID125046992
Molecular FormulaC24H30FN3O5S
Molecular Weight491.59 g/mol
Exact Mass491.19
IUPAC Name(2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
SMILESCN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C24H30FN3O5S/c1-27(34(2,31)32)17-22(29)28(16-18-10-12-20(25)13-11-18)23(19-7-4-3-5-8-19)24(30)26-15-21-9-6-14-33-21/h3-5,7-8,10-13,21,23H,6,9,14-17H2,1-2H3,(H,26,30)/t21-,23-/m0/s1
InChIKeyQJDQSGMOQHHMKU-GMAHTHKFSA-N
XLogP2.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 125046673
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 125046171
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 133238029
N-benzyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]butanamide
CID 133237090
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 133237757
(2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 125046408
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 125081613
N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide
CID 133215130
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098505
2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 133236997
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide
CID 133237535
N-[(4-fluorophenyl)methyl]-N-methyl-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119683651

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (CID 125046992) is (2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
The InChIKey is QJDQSGMOQHHMKU-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H30FN3O5S/c1-27(34(2,31)32)17-22(29)28(16-18-10-12-20(25)13-11-18)23(19-7-4-3-5-8-19)24(30)26-15-21-9-6-14-33-21/h3-5,7-8,10-13,21,23H,6,9,14-17H2,1-2H3,(H,26,30)/t21-,23-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?
(2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide has a molecular weight of 491.59 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 125046992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).