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

C31H37Cl2N3O4S — CID 100691566

IUPAC(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C31H37Cl2N3O4S/c1-5-6-16-34-31(38)29(19-24-10-8-7-9-11-24)35(20-25-13-14-26(32)27(33)18-25)30(37)21-36(41(4,39)40)28-15-12-22(2)17-23(28)3/h7-15,17-18,29H,5-6,16,19-21H2,1-4H3,(H,34,38)/t29-/m1/s1
InChIKeyBTWNNJMKYGKSOA-GDLZYMKVSA-N
MW618.63 g/mol
LogP5.93
Rot. Bonds13

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

(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100691566) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID100691566
Molecular FormulaC31H37Cl2N3O4S
Molecular Weight618.63 g/mol
Exact Mass617.19
IUPAC Name(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O
InChIInChI=1S/C31H37Cl2N3O4S/c1-5-6-16-34-31(38)29(19-24-10-8-7-9-11-24)35(20-25-13-14-26(32)27(33)18-25)30(37)21-36(41(4,39)40)28-15-12-22(2)17-23(28)3/h7-15,17-18,29H,5-6,16,19-21H2,1-4H3,(H,34,38)/t29-/m1/s1
InChIKeyBTWNNJMKYGKSOA-GDLZYMKVSA-N
XLogP5.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100690723
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100621062
N-butyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153182
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692405
2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255943
(2R)-N-butyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100692562
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692116
(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-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100690748
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132740262
(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100694138
2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256068

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100691566) is (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is BTWNNJMKYGKSOA-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-5-6-16-34-31(38)29(19-24-10-8-7-9-11-24)35(20-25-13-14-26(32)27(33)18-25)30(37)21-36(41(4,39)40)28-15-12-22(2)17-23(28)3/h7-15,17-18,29H,5-6,16,19-21H2,1-4H3,(H,34,38)/t29-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 618.63 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100691566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).