(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C27H39N3O4S — CID 125101922

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-7-21(5)28-27(32)24(9-3)29(18-22-16-14-20(4)15-17-22)26(31)19-30(35(6,33)34)25-13-11-10-12-23(25)8-2/h10-17,21,24H,7-9,18-19H2,1-6H3,(H,28,32)/t21-,24+/m0/s1
InChIKeyVWFGVLWEZMTTEE-XUZZJYLKSA-N
MW501.69 g/mol
LogP4.05
Rot. Bonds12

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 125101922) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID125101922
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-7-21(5)28-27(32)24(9-3)29(18-22-16-14-20(4)15-17-22)26(31)19-30(35(6,33)34)25-13-11-10-12-23(25)8-2/h10-17,21,24H,7-9,18-19H2,1-6H3,(H,28,32)/t21-,24+/m0/s1
InChIKeyVWFGVLWEZMTTEE-XUZZJYLKSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 100685175
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125106328
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125097310
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132749829
(2R)-2-[benzyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112354
2-[benzyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226849
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100681261
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125096095
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125047926
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125101936
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125087610
N-butan-2-yl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227819

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 125101922) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)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-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is VWFGVLWEZMTTEE-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-7-21(5)28-27(32)24(9-3)29(18-22-16-14-20(4)15-17-22)26(31)19-30(35(6,33)34)25-13-11-10-12-23(25)8-2/h10-17,21,24H,7-9,18-19H2,1-6H3,(H,28,32)/t21-,24+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 501.69 g/mol, XLogP of 4.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125101922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).