(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide

C30H37N3O5S2 — CID 125065999

IUPAC(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C30H37N3O5S2/c1-5-26(30(35)31-3)32(21-20-23-12-8-7-9-13-23)29(34)22-33(27-14-10-11-15-28(27)38-6-2)40(36,37)25-18-16-24(39-4)17-19-25/h7-19,26H,5-6,20-22H2,1-4H3,(H,31,35)/t26-/m1/s1
InChIKeyCCGPDEBTFIVRFR-AREMUKBSSA-N
MW583.78 g/mol
LogP4.60
Rot. Bonds14

About (2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide

(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide (PubChem CID 125065999) has the molecular formula C30H37N3O5S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is (2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
PubChem CID125065999
Molecular FormulaC30H37N3O5S2
Molecular Weight583.78 g/mol
Exact Mass583.22
IUPAC Name(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C30H37N3O5S2/c1-5-26(30(35)31-3)32(21-20-23-12-8-7-9-13-23)29(34)22-33(27-14-10-11-15-28(27)38-6-2)40(36,37)25-18-16-24(39-4)17-19-25/h7-19,26H,5-6,20-22H2,1-4H3,(H,31,35)/t26-/m1/s1
InChIKeyCCGPDEBTFIVRFR-AREMUKBSSA-N
XLogP4.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.78
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132754925
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 125066484
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519693
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125106312
2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132647283
2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132697925
(2S)-2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125082881
2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 132749741
2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132691176
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132640038
(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 125051868
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125068186

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The IUPAC name of (2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide (CID 125065999) is (2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The canonical SMILES for (2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide is CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of (2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The InChIKey is CCGPDEBTFIVRFR-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37N3O5S2/c1-5-26(30(35)31-3)32(21-20-23-12-8-7-9-13-23)29(34)22-33(27-14-10-11-15-28(27)38-6-2)40(36,37)25-18-16-24(39-4)17-19-25/h7-19,26H,5-6,20-22H2,1-4H3,(H,31,35)/t26-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide has a molecular weight of 583.78 g/mol, XLogP of 4.60, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide is sourced from PubChem (CID 125065999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).