(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C24H33N3O4S — CID 100641494

IUPAC(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C24H33N3O4S/c1-17(2)25-24(29)20(5)26(15-21-10-8-7-9-11-21)23(28)16-27(32(6,30)31)22-13-18(3)12-19(4)14-22/h7-14,17,20H,15-16H2,1-6H3,(H,25,29)/t20-/m0/s1
InChIKeyMGHMUFTUDYWIRY-FQEVSTJZSA-N
MW459.61 g/mol
LogP3.01
Rot. Bonds9

About (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100641494) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100641494
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C24H33N3O4S/c1-17(2)25-24(29)20(5)26(15-21-10-8-7-9-11-21)23(28)16-27(32(6,30)31)22-13-18(3)12-19(4)14-22/h7-14,17,20H,15-16H2,1-6H3,(H,25,29)/t20-/m0/s1
InChIKeyMGHMUFTUDYWIRY-FQEVSTJZSA-N
XLogP3.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051560
(2R)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051578
2-[(3-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194561
(2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047186
(2R)-2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100641635
(2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100644177
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100677549
2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132986454
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125101600
(2R)-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125047420
(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125079760
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132620688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 100641494) is (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is MGHMUFTUDYWIRY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-17(2)25-24(29)20(5)26(15-21-10-8-7-9-11-21)23(28)16-27(32(6,30)31)22-13-18(3)12-19(4)14-22/h7-14,17,20H,15-16H2,1-6H3,(H,25,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 459.61 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100641494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).