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

C27H39N3O5S — CID 125101710

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-7-21(5)28-27(32)23(8-2)29(18-22-15-11-10-14-20(22)4)26(31)19-30(36(6,33)34)24-16-12-13-17-25(24)35-9-3/h10-17,21,23H,7-9,18-19H2,1-6H3,(H,28,32)/t21-,23+/m0/s1
InChIKeyVUJLZVXILDIPAG-JTHBVZDNSA-N
MW517.69 g/mol
LogP3.88
Rot. Bonds13

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

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 125101710) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID125101710
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-7-21(5)28-27(32)23(8-2)29(18-22-15-11-10-14-20(22)4)26(31)19-30(36(6,33)34)24-16-12-13-17-25(24)35-9-3/h10-17,21,23H,7-9,18-19H2,1-6H3,(H,28,32)/t21-,23+/m0/s1
InChIKeyVUJLZVXILDIPAG-JTHBVZDNSA-N
XLogP3.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125097310
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132625902
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125103295
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195563
(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046414
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125095200
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658417
N-butan-2-yl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227250
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125105667
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125106513
N-butan-2-yl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132734455
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684880

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 125101710) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[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-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is VUJLZVXILDIPAG-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-7-21(5)28-27(32)23(8-2)29(18-22-15-11-10-14-20(22)4)26(31)19-30(36(6,33)34)24-16-12-13-17-25(24)35-9-3/h10-17,21,23H,7-9,18-19H2,1-6H3,(H,28,32)/t21-,23+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 517.69 g/mol, XLogP of 3.88, 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-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125101710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).