(2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

C24H33N3O4S — CID 125047159

IUPAC(2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C24H33N3O4S/c1-18(2)25-24(29)20(4)26(16-15-21-12-7-6-8-13-21)23(28)17-27(32(5,30)31)22-14-10-9-11-19(22)3/h6-14,18,20H,15-17H2,1-5H3,(H,25,29)/t20-/m1/s1
InChIKeyHKYLLKFQQXAUBY-HXUWFJFHSA-N
MW459.61 g/mol
LogP2.75
Rot. Bonds10

About (2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (PubChem CID 125047159) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
PubChem CID125047159
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C24H33N3O4S/c1-18(2)25-24(29)20(4)26(16-15-21-12-7-6-8-13-21)23(28)17-27(32(5,30)31)22-14-10-9-11-19(22)3/h6-14,18,20H,15-17H2,1-5H3,(H,25,29)/t20-/m1/s1
InChIKeyHKYLLKFQQXAUBY-HXUWFJFHSA-N
XLogP2.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125051135
N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132723342
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125089524
2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132675976
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100630177
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132986072
(2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723871
(2R)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723866
(2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723566
(2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723042
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (CID 125047159) is (2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is Cc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The InChIKey is HKYLLKFQQXAUBY-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-18(2)25-24(29)20(4)26(16-15-21-12-7-6-8-13-21)23(28)17-27(32(5,30)31)22-14-10-9-11-19(22)3/h6-14,18,20H,15-17H2,1-5H3,(H,25,29)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 459.61 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125047159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).