(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide

C33H38FN3O4S — CID 125047002

IUPAC(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCC1=CCCCC1)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H38FN3O4S/c1-42(40,41)36(23-27-13-7-3-8-14-27)25-31(38)37(24-28-17-19-30(34)20-18-28)32(29-15-9-4-10-16-29)33(39)35-22-21-26-11-5-2-6-12-26/h3-4,7-11,13-20,32H,2,5-6,12,21-25H2,1H3,(H,35,39)/t32-/m0/s1
InChIKeyRCNOUMULENNOPU-YTTGMZPUSA-N
MW591.75 g/mol
LogP5.36
Rot. Bonds13

About (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide

(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide (PubChem CID 125047002) has the molecular formula C33H38FN3O4S and a molecular weight of 591.75 g/mol. Its IUPAC name is (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide
PubChem CID125047002
Molecular FormulaC33H38FN3O4S
Molecular Weight591.75 g/mol
Exact Mass591.26
IUPAC Name(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCC1=CCCCC1)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H38FN3O4S/c1-42(40,41)36(23-27-13-7-3-8-14-27)25-31(38)37(24-28-17-19-30(34)20-18-28)32(29-15-9-4-10-16-29)33(39)35-22-21-26-11-5-2-6-12-26/h3-4,7-11,13-20,32H,2,5-6,12,21-25H2,1H3,(H,35,39)/t32-/m0/s1
InChIKeyRCNOUMULENNOPU-YTTGMZPUSA-N
XLogP5.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 133237839
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-2-phenylacetamide
CID 133237835
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 133237855
N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide
CID 133237584
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide
CID 133236897
2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(2-phenylethyl)acetamide
CID 113150994
N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237400
N-[2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]ethyl]-4-fluorobenzamide
CID 113065900
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
CID 133149624
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 133237311
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 133149629
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 125046701

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide (CID 125047002) is (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCCC1=CCCCC1)c1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide?
The InChIKey is RCNOUMULENNOPU-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H38FN3O4S/c1-42(40,41)36(23-27-13-7-3-8-14-27)25-31(38)37(24-28-17-19-30(34)20-18-28)32(29-15-9-4-10-16-29)33(39)35-22-21-26-11-5-2-6-12-26/h3-4,7-11,13-20,32H,2,5-6,12,21-25H2,1H3,(H,35,39)/t32-/m0/s1.
What are the key properties of (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide?
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide has a molecular weight of 591.75 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide is sourced from PubChem (CID 125047002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).