(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

C35H37Cl2N3O5S — CID 100701380

IUPAC(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C35H37Cl2N3O5S/c1-3-4-22-38-35(42)33(23-26-12-7-5-8-13-26)39(24-30-31(36)16-11-17-32(30)37)34(41)25-40(46(2,43)44)27-18-20-29(21-19-27)45-28-14-9-6-10-15-28/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42)/t33-/m1/s1
InChIKeyXFFZERQEKIZHEX-MGBGTMOVSA-N
MW682.67 g/mol
LogP7.11
Rot. Bonds15

About (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100701380) has the molecular formula C35H37Cl2N3O5S and a molecular weight of 682.67 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID100701380
Molecular FormulaC35H37Cl2N3O5S
Molecular Weight682.67 g/mol
Exact Mass681.18
IUPAC Name(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C35H37Cl2N3O5S/c1-3-4-22-38-35(42)33(23-26-12-7-5-8-13-26)39(24-30-31(36)16-11-17-32(30)37)34(41)25-40(46(2,43)44)27-18-20-29(21-19-27)45-28-14-9-6-10-15-28/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42)/t33-/m1/s1
InChIKeyXFFZERQEKIZHEX-MGBGTMOVSA-N
XLogP7.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133258463
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100702617
(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100700767
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207477
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100692430
(2S)-N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100703331
2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133153981
2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133200670
N-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133153215
(2R)-N-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100594223
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207412
(2R)-N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100701296

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 100701380) is (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is XFFZERQEKIZHEX-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H37Cl2N3O5S/c1-3-4-22-38-35(42)33(23-26-12-7-5-8-13-26)39(24-30-31(36)16-11-17-32(30)37)34(41)25-40(46(2,43)44)27-18-20-29(21-19-27)45-28-14-9-6-10-15-28/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42)/t33-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 682.67 g/mol, XLogP of 7.11, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100701380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).