(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H39ClFN3O5S — CID 125076985

IUPAC(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C36H39ClFN3O5S/c1-4-46-31-18-16-30(17-19-31)41(47(44,45)32-20-14-29(38)15-21-32)25-35(42)40(24-28-12-8-9-13-33(28)37)34(36(43)39-23-26(2)3)22-27-10-6-5-7-11-27/h5-21,26,34H,4,22-25H2,1-3H3,(H,39,43)/t34-/m1/s1
InChIKeyDKOHYFJDNQBTIV-UUWRZZSWSA-N
MW680.24 g/mol
LogP6.49
Rot. Bonds15

About (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125076985) has the molecular formula C36H39ClFN3O5S and a molecular weight of 680.24 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID125076985
Molecular FormulaC36H39ClFN3O5S
Molecular Weight680.24 g/mol
Exact Mass679.23
IUPAC Name(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C36H39ClFN3O5S/c1-4-46-31-18-16-30(17-19-31)41(47(44,45)32-20-14-29(38)15-21-32)25-35(42)40(24-28-12-8-9-13-33(28)37)34(36(43)39-23-26(2)3)22-27-10-6-5-7-11-27/h5-21,26,34H,4,22-25H2,1-3H3,(H,39,43)/t34-/m1/s1
InChIKeyDKOHYFJDNQBTIV-UUWRZZSWSA-N
XLogP6.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.24
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171399
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132753394
(2S)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744305
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125084965
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125087438
2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172087
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
CID 125109763
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172718
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247705
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125088617
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125072082
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125076985) is (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is DKOHYFJDNQBTIV-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H39ClFN3O5S/c1-4-46-31-18-16-30(17-19-31)41(47(44,45)32-20-14-29(38)15-21-32)25-35(42)40(24-28-12-8-9-13-33(28)37)34(36(43)39-23-26(2)3)22-27-10-6-5-7-11-27/h5-21,26,34H,4,22-25H2,1-3H3,(H,39,43)/t34-/m1/s1.
What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 680.24 g/mol, XLogP of 6.49, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125076985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).