(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C38H40Cl2FN3O5S — CID 125079387

IUPAC(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C38H40Cl2FN3O5S/c1-2-49-31-20-18-30(19-21-31)44(50(47,48)32-22-16-28(41)17-23-32)26-37(45)43(25-33-34(39)14-9-15-35(33)40)36(24-27-10-5-3-6-11-27)38(46)42-29-12-7-4-8-13-29/h3,5-6,9-11,14-23,29,36H,2,4,7-8,12-13,24-26H2,1H3,(H,42,46)/t36-/m1/s1
InChIKeyMJBHJBRYTWEGLD-PSXMRANNSA-N
MW740.73 g/mol
LogP7.82
Rot. Bonds14

About (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125079387) has the molecular formula C38H40Cl2FN3O5S and a molecular weight of 740.73 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID125079387
Molecular FormulaC38H40Cl2FN3O5S
Molecular Weight740.73 g/mol
Exact Mass739.20
IUPAC Name(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C38H40Cl2FN3O5S/c1-2-49-31-20-18-30(19-21-31)44(50(47,48)32-22-16-28(41)17-23-32)26-37(45)43(25-33-34(39)14-9-15-35(33)40)36(24-27-10-5-3-6-11-27)38(46)42-29-12-7-4-8-13-29/h3,5-6,9-11,14-23,29,36H,2,4,7-8,12-13,24-26H2,1H3,(H,42,46)/t36-/m1/s1
InChIKeyMJBHJBRYTWEGLD-PSXMRANNSA-N
XLogP7.82
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.73
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100660081
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125071327
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125072082
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177099
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212435
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247705
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125088617
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132645962
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100585936
(2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574063
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175773
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252662

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125079387) is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is MJBHJBRYTWEGLD-PSXMRANNSA-N. The full InChI is InChI=1S/C38H40Cl2FN3O5S/c1-2-49-31-20-18-30(19-21-31)44(50(47,48)32-22-16-28(41)17-23-32)26-37(45)43(25-33-34(39)14-9-15-35(33)40)36(24-27-10-5-3-6-11-27)38(46)42-29-12-7-4-8-13-29/h3,5-6,9-11,14-23,29,36H,2,4,7-8,12-13,24-26H2,1H3,(H,42,46)/t36-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 740.73 g/mol, XLogP of 7.82, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125079387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).