(2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

C30H37N3O4S — CID 100722222

IUPAC(2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2cccc(C)c2)cc1
InChIInChI=1S/C30H37N3O4S/c1-22(2)31-30(35)25(5)32(19-18-26-11-7-6-8-12-26)29(34)21-33(27-13-9-10-24(4)20-27)38(36,37)28-16-14-23(3)15-17-28/h6-17,20,22,25H,18-19,21H2,1-5H3,(H,31,35)/t25-/m0/s1
InChIKeyPFJKYJIVDBGZKZ-VWLOTQADSA-N
MW535.71 g/mol
LogP4.48
Rot. Bonds11

About (2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (PubChem CID 100722222) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is (2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
PubChem CID100722222
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name(2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2cccc(C)c2)cc1
InChIInChI=1S/C30H37N3O4S/c1-22(2)31-30(35)25(5)32(19-18-26-11-7-6-8-12-26)29(34)21-33(27-13-9-10-24(4)20-27)38(36,37)28-16-14-23(3)15-17-28/h6-17,20,22,25H,18-19,21H2,1-5H3,(H,31,35)/t25-/m0/s1
InChIKeyPFJKYJIVDBGZKZ-VWLOTQADSA-N
XLogP4.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132685493
(2R)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125050071
N-ethyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132683219
(2R)-2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125053711
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100664057
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132692955
(2S)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100722459
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132692301
N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132734956
(2R)-2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125066574
2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132734950
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (CID 100722222) is (2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)c2cccc(C)c2)cc1.
What is the InChIKey of (2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The InChIKey is PFJKYJIVDBGZKZ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-22(2)31-30(35)25(5)32(19-18-26-11-7-6-8-12-26)29(34)21-33(27-13-9-10-24(4)20-27)38(36,37)28-16-14-23(3)15-17-28/h6-17,20,22,25H,18-19,21H2,1-5H3,(H,31,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 535.71 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100722222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).