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

C35H37Cl2N3O5S — CID 100692430

IUPAC(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C35H37Cl2N3O5S/c1-3-4-21-38-35(42)33(23-26-11-7-5-8-12-26)39(24-27-15-20-31(36)32(37)22-27)34(41)25-40(46(2,43)44)28-16-18-30(19-17-28)45-29-13-9-6-10-14-29/h5-20,22,33H,3-4,21,23-25H2,1-2H3,(H,38,42)/t33-/m1/s1
InChIKeyRLAOFQHVLUIMCM-MGBGTMOVSA-N
MW682.67 g/mol
LogP7.11
Rot. Bonds15

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

(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100692430) has the molecular formula C35H37Cl2N3O5S and a molecular weight of 682.67 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID100692430
Molecular FormulaC35H37Cl2N3O5S
Molecular Weight682.67 g/mol
Exact Mass681.18
IUPAC Name(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C35H37Cl2N3O5S/c1-3-4-21-38-35(42)33(23-26-11-7-5-8-12-26)39(24-27-15-20-31(36)32(37)22-27)34(41)25-40(46(2,43)44)28-16-18-30(19-17-28)45-29-13-9-6-10-14-29/h5-20,22,33H,3-4,21,23-25H2,1-2H3,(H,38,42)/t33-/m1/s1
InChIKeyRLAOFQHVLUIMCM-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

(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100693923
(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100691771
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692144
N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133258463
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100695755
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100701380
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133259770
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
(2S)-N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100709607
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125092526
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692039

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 100692430) is (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is RLAOFQHVLUIMCM-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H37Cl2N3O5S/c1-3-4-21-38-35(42)33(23-26-11-7-5-8-12-26)39(24-27-15-20-31(36)32(37)22-27)34(41)25-40(46(2,43)44)28-16-18-30(19-17-28)45-29-13-9-6-10-14-29/h5-20,22,33H,3-4,21,23-25H2,1-2H3,(H,38,42)/t33-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(3,4-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-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100692430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).