(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C36H40ClN3O5S — CID 125069586

IUPAC(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H40ClN3O5S/c1-5-45-32-19-17-31(18-20-32)40(46(43,44)33-21-11-27(4)12-22-33)25-35(41)39(24-29-13-15-30(37)16-14-29)34(36(42)38-26(2)3)23-28-9-7-6-8-10-28/h6-22,26,34H,5,23-25H2,1-4H3,(H,38,42)/t34-/m1/s1
InChIKeyNOVYNWCHCRASTL-UUWRZZSWSA-N
MW662.25 g/mol
LogP6.41
Rot. Bonds14

About (2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125069586) has the molecular formula C36H40ClN3O5S and a molecular weight of 662.25 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID125069586
Molecular FormulaC36H40ClN3O5S
Molecular Weight662.25 g/mol
Exact Mass661.24
IUPAC Name(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H40ClN3O5S/c1-5-45-32-19-17-31(18-20-32)40(46(43,44)33-21-11-27(4)12-22-33)25-35(41)39(24-29-13-15-30(37)16-14-29)34(36(42)38-26(2)3)23-28-9-7-6-8-10-28/h6-22,26,34H,5,23-25H2,1-4H3,(H,38,42)/t34-/m1/s1
InChIKeyNOVYNWCHCRASTL-UUWRZZSWSA-N
XLogP6.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.25
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502500
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074845
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065195
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192041
2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256316
2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171972
(2S)-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502301
2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256626
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150888
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257821
2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256710
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256727

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125069586) is (2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is NOVYNWCHCRASTL-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H40ClN3O5S/c1-5-45-32-19-17-31(18-20-32)40(46(43,44)33-21-11-27(4)12-22-33)25-35(41)39(24-29-13-15-30(37)16-14-29)34(36(42)38-26(2)3)23-28-9-7-6-8-10-28/h6-22,26,34H,5,23-25H2,1-4H3,(H,38,42)/t34-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 662.25 g/mol, XLogP of 6.41, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125069586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).