(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide

C36H39ClFN3O5S — CID 125109763

IUPAC(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C36H39ClFN3O5S/c1-5-46-30-19-21-31(22-20-30)47(44,45)41(29-17-15-28(38)16-18-29)25-34(42)40(24-27-13-9-10-14-32(27)37)33(35(43)39-36(2,3)4)23-26-11-7-6-8-12-26/h6-22,33H,5,23-25H2,1-4H3,(H,39,43)/t33-/m1/s1
InChIKeySAZOLZRAPBDMFX-MGBGTMOVSA-N
MW680.24 g/mol
LogP6.63
Rot. Bonds13

About (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125109763) has the molecular formula C36H39ClFN3O5S and a molecular weight of 680.24 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID125109763
Molecular FormulaC36H39ClFN3O5S
Molecular Weight680.24 g/mol
Exact Mass679.23
IUPAC Name(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C36H39ClFN3O5S/c1-5-46-30-19-21-31(22-20-30)47(44,45)41(29-17-15-28(38)16-18-29)25-34(42)40(24-27-13-9-10-14-32(27)37)33(35(43)39-36(2,3)4)23-26-11-7-6-8-12-26/h6-22,33H,5,23-25H2,1-4H3,(H,39,43)/t33-/m1/s1
InChIKeySAZOLZRAPBDMFX-MGBGTMOVSA-N
XLogP6.63
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.24
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147901
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133263096
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147949
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147839
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076985
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171399
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125095427
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125088617
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247705
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177099
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125072082
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132750435

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide (CID 125109763) is (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is SAZOLZRAPBDMFX-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H39ClFN3O5S/c1-5-46-30-19-21-31(22-20-30)47(44,45)41(29-17-15-28(38)16-18-29)25-34(42)40(24-27-13-9-10-14-32(27)37)33(35(43)39-36(2,3)4)23-26-11-7-6-8-12-26/h6-22,33H,5,23-25H2,1-4H3,(H,39,43)/t33-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 680.24 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125109763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).