(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide

C29H35N3O4S — CID 125067016

IUPAC(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H35N3O4S/c1-5-24-14-10-11-15-27(24)32(37(35,36)25-18-16-22(3)17-19-25)21-28(33)31(26(6-2)29(34)30-4)20-23-12-8-7-9-13-23/h7-19,26H,5-6,20-21H2,1-4H3,(H,30,34)/t26-/m1/s1
InChIKeyVDPLPPWTSJTIOE-AREMUKBSSA-N
MW521.68 g/mol
LogP4.31
Rot. Bonds11

About (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide

(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 125067016) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
PubChem CID125067016
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H35N3O4S/c1-5-24-14-10-11-15-27(24)32(37(35,36)25-18-16-22(3)17-19-25)21-28(33)31(26(6-2)29(34)30-4)20-23-12-8-7-9-13-23/h7-19,26H,5-6,20-21H2,1-4H3,(H,30,34)/t26-/m1/s1
InChIKeyVDPLPPWTSJTIOE-AREMUKBSSA-N
XLogP4.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125053935
2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132681029
(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 125053664
2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132694312
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125106328
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125047926
N-methyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132683263
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132686744
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100572338
(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125078161
(2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100537876
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)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide (CID 125067016) is (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide is CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is VDPLPPWTSJTIOE-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-5-24-14-10-11-15-27(24)32(37(35,36)25-18-16-22(3)17-19-25)21-28(33)31(26(6-2)29(34)30-4)20-23-12-8-7-9-13-23/h7-19,26H,5-6,20-21H2,1-4H3,(H,30,34)/t26-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 521.68 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 125067016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).