(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C27H36BrN3O5S — CID 100567495

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C27H36BrN3O5S/c1-4-36-25-13-9-8-12-24(25)31(37(3,34)35)19-26(32)30(18-21-14-16-22(28)17-15-21)20(2)27(33)29-23-10-6-5-7-11-23/h8-9,12-17,20,23H,4-7,10-11,18-19H2,1-3H3,(H,29,33)/t20-/m0/s1
InChIKeyUIGJPJLABZVUPZ-FQEVSTJZSA-N
MW594.57 g/mol
LogP4.48
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100567495) has the molecular formula C27H36BrN3O5S and a molecular weight of 594.57 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100567495
Molecular FormulaC27H36BrN3O5S
Molecular Weight594.57 g/mol
Exact Mass593.16
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C27H36BrN3O5S/c1-4-36-25-13-9-8-12-24(25)31(37(3,34)35)19-26(32)30(18-21-14-16-22(28)17-15-21)20(2)27(33)29-23-10-6-5-7-11-23/h8-9,12-17,20,23H,4-7,10-11,18-19H2,1-3H3,(H,29,33)/t20-/m0/s1
InChIKeyUIGJPJLABZVUPZ-FQEVSTJZSA-N
XLogP4.48
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125093280
(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100635957
2-[(4-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175364
(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125072188
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132632841
(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125072110
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132623615
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132627052
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562579
2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132621096
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567533
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567632

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 100567495) is (2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is UIGJPJLABZVUPZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H36BrN3O5S/c1-4-36-25-13-9-8-12-24(25)31(37(3,34)35)19-26(32)30(18-21-14-16-22(28)17-15-21)20(2)27(33)29-23-10-6-5-7-11-23/h8-9,12-17,20,23H,4-7,10-11,18-19H2,1-3H3,(H,29,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 594.57 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100567495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).