N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C31H37Cl2N3O4S — CID 133193666

IUPACN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C31H37Cl2N3O4S/c1-21-11-10-12-22(2)29(21)36(41(6,39)40)20-28(37)35(19-24-15-16-25(32)26(33)17-24)27(30(38)34-31(3,4)5)18-23-13-8-7-9-14-23/h7-17,27H,18-20H2,1-6H3,(H,34,38)
InChIKeyQHIVNVPOPPBPLV-UHFFFAOYSA-N
MW618.63 g/mol
LogP5.93
Rot. Bonds10

About N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133193666) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133193666
Molecular FormulaC31H37Cl2N3O4S
Molecular Weight618.63 g/mol
Exact Mass617.19
IUPAC NameN-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C31H37Cl2N3O4S/c1-21-11-10-12-22(2)29(21)36(41(6,39)40)20-28(37)35(19-24-15-16-25(32)26(33)17-24)27(30(38)34-31(3,4)5)18-23-13-8-7-9-14-23/h7-17,27H,18-20H2,1-6H3,(H,34,38)
InChIKeyQHIVNVPOPPBPLV-UHFFFAOYSA-N
XLogP5.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

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

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Related Compounds

(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125102364
N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193661
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125098355
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100692405
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132736807
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193327
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193668
(2R)-N-tert-butyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125096252
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125101339
N-tert-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193720
N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193671
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125106029

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133193666) is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is QHIVNVPOPPBPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-21-11-10-12-22(2)29(21)36(41(6,39)40)20-28(37)35(19-24-15-16-25(32)26(33)17-24)27(30(38)34-31(3,4)5)18-23-13-8-7-9-14-23/h7-17,27H,18-20H2,1-6H3,(H,34,38).
What are the key properties of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 618.63 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133193666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).