(2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

C25H35N3O5S — CID 100723042

IUPAC(2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-18(2)26-25(30)20(4)27(15-14-21-10-8-7-9-11-21)24(29)17-28(34(6,31)32)22-16-19(3)12-13-23(22)33-5/h7-13,16,18,20H,14-15,17H2,1-6H3,(H,26,30)/t20-/m0/s1
InChIKeyRJMWWNRMSXUKCB-FQEVSTJZSA-N
MW489.64 g/mol
LogP2.75
Rot. Bonds11

About (2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (PubChem CID 100723042) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
PubChem CID100723042
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name(2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-18(2)26-25(30)20(4)27(15-14-21-10-8-7-9-11-21)24(29)17-28(34(6,31)32)22-16-19(3)12-13-23(22)33-5/h7-13,16,18,20H,14-15,17H2,1-6H3,(H,26,30)/t20-/m0/s1
InChIKeyRJMWWNRMSXUKCB-FQEVSTJZSA-N
XLogP2.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132682923
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125101592
(2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125047159
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 125056547
2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132678646
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532273
N-ethyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132676236
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100630177
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132692955
(2S)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100722459
N-butan-2-yl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132730893
(2R)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125054548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (CID 100723042) is (2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is COc1ccc(C)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The InChIKey is RJMWWNRMSXUKCB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-18(2)26-25(30)20(4)27(15-14-21-10-8-7-9-11-21)24(29)17-28(34(6,31)32)22-16-19(3)12-13-23(22)33-5/h7-13,16,18,20H,14-15,17H2,1-6H3,(H,26,30)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 489.64 g/mol, XLogP of 2.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100723042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).