(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C34H37N3O5S — CID 100683871

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H37N3O5S/c1-4-42-32-18-12-11-17-30(32)37(43(40,41)29-15-9-6-10-16-29)25-33(38)36(24-28-21-19-26(2)20-22-28)31(34(39)35-3)23-27-13-7-5-8-14-27/h5-22,31H,4,23-25H2,1-3H3,(H,35,39)/t31-/m0/s1
InChIKeyDATLFWSBOOOASM-HKBQPEDESA-N
MW599.75 g/mol
LogP4.98
Rot. Bonds13

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100683871) has the molecular formula C34H37N3O5S and a molecular weight of 599.75 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100683871
Molecular FormulaC34H37N3O5S
Molecular Weight599.75 g/mol
Exact Mass599.25
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H37N3O5S/c1-4-42-32-18-12-11-17-30(32)37(43(40,41)29-15-9-6-10-16-29)25-33(38)36(24-28-21-19-26(2)20-22-28)31(34(39)35-3)23-27-13-7-5-8-14-27/h5-22,31H,4,23-25H2,1-3H3,(H,35,39)/t31-/m0/s1
InChIKeyDATLFWSBOOOASM-HKBQPEDESA-N
XLogP4.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.75
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132637969
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227784
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125050761
N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258078
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070722
(2R)-N-tert-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125096605
2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647179
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125053938
(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125053935
2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196585
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125050233
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172640

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100683871) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)NC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is DATLFWSBOOOASM-HKBQPEDESA-N. The full InChI is InChI=1S/C34H37N3O5S/c1-4-42-32-18-12-11-17-30(32)37(43(40,41)29-15-9-6-10-16-29)25-33(38)36(24-28-21-19-26(2)20-22-28)31(34(39)35-3)23-27-13-7-5-8-14-27/h5-22,31H,4,23-25H2,1-3H3,(H,35,39)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 599.75 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100683871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).