N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C37H42ClN3O5S2 — CID 133147901

IUPACN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C37H42ClN3O5S2/c1-6-46-30-18-16-29(17-19-30)41(48(44,45)32-22-20-31(47-5)21-23-32)26-35(42)40(25-28-14-10-11-15-33(28)38)34(36(43)39-37(2,3)4)24-27-12-8-7-9-13-27/h7-23,34H,6,24-26H2,1-5H3,(H,39,43)
InChIKeyIAULTBXQBYWKJT-UHFFFAOYSA-N
MW708.35 g/mol
LogP7.21
Rot. Bonds14

About N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133147901) has the molecular formula C37H42ClN3O5S2 and a molecular weight of 708.35 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133147901
Molecular FormulaC37H42ClN3O5S2
Molecular Weight708.35 g/mol
Exact Mass707.23
IUPAC NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C37H42ClN3O5S2/c1-6-46-30-18-16-29(17-19-30)41(48(44,45)32-22-20-31(47-5)21-23-32)26-35(42)40(25-28-14-10-11-15-33(28)38)34(36(43)39-37(2,3)4)24-27-12-8-7-9-13-27/h7-23,34H,6,24-26H2,1-5H3,(H,39,43)
InChIKeyIAULTBXQBYWKJT-UHFFFAOYSA-N
XLogP7.21
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.35
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
CID 125109763
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132757183
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133262726
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641364
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132750435
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125111410
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133263096
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133194025
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147949
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125112870
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125053983
2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644760

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133147901) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is IAULTBXQBYWKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN3O5S2/c1-6-46-30-18-16-29(17-19-30)41(48(44,45)32-22-20-31(47-5)21-23-32)26-35(42)40(25-28-14-10-11-15-33(28)38)34(36(43)39-37(2,3)4)24-27-12-8-7-9-13-27/h7-23,34H,6,24-26H2,1-5H3,(H,39,43).
What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 708.35 g/mol, XLogP of 7.21, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).