(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

C27H36FN3O6S — CID 125056797

IUPAC(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C27H36FN3O6S/c1-19(27(33)29-22-8-6-5-7-9-22)30(17-20-10-12-21(28)13-11-20)26(32)18-31(38(4,34)35)23-14-15-24(36-2)25(16-23)37-3/h10-16,19,22H,5-9,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1
InChIKeyLFKQNZAEFVATGT-LJQANCHMSA-N
MW549.67 g/mol
LogP3.48
Rot. Bonds11

About (2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 125056797) has the molecular formula C27H36FN3O6S and a molecular weight of 549.67 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID125056797
Molecular FormulaC27H36FN3O6S
Molecular Weight549.67 g/mol
Exact Mass549.23
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C27H36FN3O6S/c1-19(27(33)29-22-8-6-5-7-9-22)30(17-20-10-12-21(28)13-11-20)26(32)18-31(38(4,34)35)23-14-15-24(36-2)25(16-23)37-3/h10-16,19,22H,5-9,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1
InChIKeyLFKQNZAEFVATGT-LJQANCHMSA-N
XLogP3.48
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide with MolForge

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125058506
N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132622008
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132622010
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125062774
N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133174766
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513719
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125099026
(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125059057
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198331
(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100513525
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132639978
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132625530

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 125056797) is (2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is LFKQNZAEFVATGT-LJQANCHMSA-N. The full InChI is InChI=1S/C27H36FN3O6S/c1-19(27(33)29-22-8-6-5-7-9-22)30(17-20-10-12-21(28)13-11-20)26(32)18-31(38(4,34)35)23-14-15-24(36-2)25(16-23)37-3/h10-16,19,22H,5-9,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 549.67 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 125056797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).