(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide

C28H38ClN3O4S — CID 100604340

IUPAC(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C28H38ClN3O4S/c1-4-25(28(34)30-23-14-9-6-10-15-23)31(19-18-22-12-7-5-8-13-22)27(33)20-32(37(3,35)36)26-17-11-16-24(29)21(26)2/h5,7-8,11-13,16-17,23,25H,4,6,9-10,14-15,18-20H2,1-3H3,(H,30,34)/t25-/m1/s1
InChIKeyYOOUACBTBQRUCO-RUZDIDTESA-N
MW548.15 g/mol
LogP4.71
Rot. Bonds11

About (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide

(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (PubChem CID 100604340) has the molecular formula C28H38ClN3O4S and a molecular weight of 548.15 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
PubChem CID100604340
Molecular FormulaC28H38ClN3O4S
Molecular Weight548.15 g/mol
Exact Mass547.23
IUPAC Name(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C28H38ClN3O4S/c1-4-25(28(34)30-23-14-9-6-10-15-23)31(19-18-22-12-7-5-8-13-22)27(33)20-32(37(3,35)36)26-17-11-16-24(29)21(26)2/h5,7-8,11-13,16-17,23,25H,4,6,9-10,14-15,18-20H2,1-3H3,(H,30,34)/t25-/m1/s1
InChIKeyYOOUACBTBQRUCO-RUZDIDTESA-N
XLogP4.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.15
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602596
(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100608172
N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132633517
(2S)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605093
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132625901
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132627658
(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100604433
(2S)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100538175
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624261
(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100518398
(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100603112
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132637295

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (CID 100604340) is (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The InChIKey is YOOUACBTBQRUCO-RUZDIDTESA-N. The full InChI is InChI=1S/C28H38ClN3O4S/c1-4-25(28(34)30-23-14-9-6-10-15-23)31(19-18-22-12-7-5-8-13-22)27(33)20-32(37(3,35)36)26-17-11-16-24(29)21(26)2/h5,7-8,11-13,16-17,23,25H,4,6,9-10,14-15,18-20H2,1-3H3,(H,30,34)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide has a molecular weight of 548.15 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100604340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).