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

C26H37N3O4S — CID 100646467

IUPAC(2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C26H37N3O4S/c1-6-20(4)27-26(31)24(8-3)28(18-22-12-10-9-11-13-22)25(30)19-29(34(5,32)33)23-16-14-21(7-2)15-17-23/h9-17,20,24H,6-8,18-19H2,1-5H3,(H,27,31)/t20-,24-/m0/s1
InChIKeyCWVAFPHRZUHKKU-RDPSFJRHSA-N
MW487.67 g/mol
LogP3.74
Rot. Bonds12

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

(2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100646467) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID100646467
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name(2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C26H37N3O4S/c1-6-20(4)27-26(31)24(8-3)28(18-22-12-10-9-11-13-22)25(30)19-29(34(5,32)33)23-16-14-21(7-2)15-17-23/h9-17,20,24H,6-8,18-19H2,1-5H3,(H,27,31)/t20-,24-/m0/s1
InChIKeyCWVAFPHRZUHKKU-RDPSFJRHSA-N
XLogP3.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 125053800
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132735794
N-butan-2-yl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132727084
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125107108
(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100645039
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132986556
2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132986454
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132986864
(2R)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647818
(2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100646826
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide
CID 125079588
(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125107353

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100646467) is (2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is CWVAFPHRZUHKKU-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-6-20(4)27-26(31)24(8-3)28(18-22-12-10-9-11-13-22)25(30)19-29(34(5,32)33)23-16-14-21(7-2)15-17-23/h9-17,20,24H,6-8,18-19H2,1-5H3,(H,27,31)/t20-,24-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 487.67 g/mol, XLogP of 3.74, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100646467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).