(2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

C33H40FN3O4S — CID 125051672

IUPAC(2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C33H40FN3O4S/c1-23-10-17-30(18-11-23)42(40,41)37(31-19-12-24(2)20-25(31)3)22-32(38)36(21-27-13-15-28(34)16-14-27)26(4)33(39)35-29-8-6-5-7-9-29/h10-20,26,29H,5-9,21-22H2,1-4H3,(H,35,39)/t26-/m1/s1
InChIKeyCSDYFEJFBBVJIS-AREMUKBSSA-N
MW593.77 g/mol
LogP5.81
Rot. Bonds10

About (2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

(2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 125051672) has the molecular formula C33H40FN3O4S and a molecular weight of 593.77 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID125051672
Molecular FormulaC33H40FN3O4S
Molecular Weight593.77 g/mol
Exact Mass593.27
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C33H40FN3O4S/c1-23-10-17-30(18-11-23)42(40,41)37(31-19-12-24(2)20-25(31)3)22-32(38)36(21-27-13-15-28(34)16-14-27)26(4)33(39)35-29-8-6-5-7-9-29/h10-20,26,29H,5-9,21-22H2,1-4H3,(H,35,39)/t26-/m1/s1
InChIKeyCSDYFEJFBBVJIS-AREMUKBSSA-N
XLogP5.81
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132637011
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125056206
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132634676
N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132631109
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125057814
N-cyclopentyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132628838
2-[(4-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175348
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125058488
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132642653
2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132629486
2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132628769
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050286

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 125051672) is (2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c2ccc(C)cc2C)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is CSDYFEJFBBVJIS-AREMUKBSSA-N. The full InChI is InChI=1S/C33H40FN3O4S/c1-23-10-17-30(18-11-23)42(40,41)37(31-19-12-24(2)20-25(31)3)22-32(38)36(21-27-13-15-28(34)16-14-27)26(4)33(39)35-29-8-6-5-7-9-29/h10-20,26,29H,5-9,21-22H2,1-4H3,(H,35,39)/t26-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
(2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 593.77 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 125051672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).