(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C26H37N3O5S — CID 125067297

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-6-20(3)27-26(31)21(4)28(18-17-22-13-9-8-10-14-22)25(30)19-29(35(5,32)33)23-15-11-12-16-24(23)34-7-2/h8-16,20-21H,6-7,17-19H2,1-5H3,(H,27,31)/t20-,21+/m0/s1
InChIKeyADUDRBDNRLUWBC-LEWJYISDSA-N
MW503.67 g/mol
LogP3.23
Rot. Bonds13

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 125067297) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID125067297
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-6-20(3)27-26(31)21(4)28(18-17-22-13-9-8-10-14-22)25(30)19-29(35(5,32)33)23-15-11-12-16-24(23)34-7-2/h8-16,20-21H,6-7,17-19H2,1-5H3,(H,27,31)/t20-,21+/m0/s1
InChIKeyADUDRBDNRLUWBC-LEWJYISDSA-N
XLogP3.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 125098452
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125085622
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132944007
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125098214
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125098213
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100631542
N-butan-2-yl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132730893
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100726214
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125105286
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125104949
4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 132682640
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125101592

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 125067297) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is ADUDRBDNRLUWBC-LEWJYISDSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-6-20(3)27-26(31)21(4)28(18-17-22-13-9-8-10-14-22)25(30)19-29(35(5,32)33)23-15-11-12-16-24(23)34-7-2/h8-16,20-21H,6-7,17-19H2,1-5H3,(H,27,31)/t20-,21+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 503.67 g/mol, XLogP of 3.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 125067297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).