(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

C26H35Cl2N3O5S — CID 125103295

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O5S/c1-6-18(4)29-26(33)22(7-2)30(16-19-13-14-20(27)15-21(19)28)25(32)17-31(37(5,34)35)23-11-9-10-12-24(23)36-8-3/h9-15,18,22H,6-8,16-17H2,1-5H3,(H,29,33)/t18-,22-/m1/s1
InChIKeyWVHBRXZCLGGVIK-XMSQKQJNSA-N
MW572.56 g/mol
LogP4.88
Rot. Bonds13

About (2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 125103295) has the molecular formula C26H35Cl2N3O5S and a molecular weight of 572.56 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID125103295
Molecular FormulaC26H35Cl2N3O5S
Molecular Weight572.56 g/mol
Exact Mass571.17
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O5S/c1-6-18(4)29-26(33)22(7-2)30(16-19-13-14-20(27)15-21(19)28)25(32)17-31(37(5,34)35)23-11-9-10-12-24(23)36-8-3/h9-15,18,22H,6-8,16-17H2,1-5H3,(H,29,33)/t18-,22-/m1/s1
InChIKeyWVHBRXZCLGGVIK-XMSQKQJNSA-N
XLogP4.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125113028
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132740599
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100721244
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100720736
N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132748712
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100530727
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125105681
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125095200
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125101710
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125067986
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100719207
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100660245

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 125103295) is (2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](CC)C(=O)N[C@H](C)CC)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is WVHBRXZCLGGVIK-XMSQKQJNSA-N. The full InChI is InChI=1S/C26H35Cl2N3O5S/c1-6-18(4)29-26(33)22(7-2)30(16-19-13-14-20(27)15-21(19)28)25(32)17-31(37(5,34)35)23-11-9-10-12-24(23)36-8-3/h9-15,18,22H,6-8,16-17H2,1-5H3,(H,29,33)/t18-,22-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 572.56 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125103295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).