(2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C27H39N3O4S — CID 100511131

IUPAC(2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-7-24(27(32)28-18-20(2)3)29(16-15-23-11-9-8-10-12-23)26(31)19-30(35(6,33)34)25-14-13-21(4)17-22(25)5/h8-14,17,20,24H,7,15-16,18-19H2,1-6H3,(H,28,32)/t24-/m0/s1
InChIKeyQHXKCTJXJHFWAL-DEOSSOPVSA-N
MW501.69 g/mol
LogP3.69
Rot. Bonds12

About (2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100511131) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100511131
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name(2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-7-24(27(32)28-18-20(2)3)29(16-15-23-11-9-8-10-12-23)26(31)19-30(35(6,33)34)25-14-13-21(4)17-22(25)5/h8-14,17,20,24H,7,15-16,18-19H2,1-6H3,(H,28,32)/t24-/m0/s1
InChIKeyQHXKCTJXJHFWAL-DEOSSOPVSA-N
XLogP3.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511620
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132736506
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100630177
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132725670
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100512646
(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630196
(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511855
2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132741475
(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 125067168
2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132738212
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511329
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132744667

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100511131) is (2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is QHXKCTJXJHFWAL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-7-24(27(32)28-18-20(2)3)29(16-15-23-11-9-8-10-12-23)26(31)19-30(35(6,33)34)25-14-13-21(4)17-22(25)5/h8-14,17,20,24H,7,15-16,18-19H2,1-6H3,(H,28,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 501.69 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100511131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).