N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide

C26H36BrN3O4S — CID 125110555

IUPACN-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H36BrN3O4S/c1-19-12-14-23(15-13-19)30(35(6,33)34)16-8-11-24(31)29(18-21-9-7-10-22(27)17-21)20(2)25(32)28-26(3,4)5/h7,9-10,12-15,17,20H,8,11,16,18H2,1-6H3,(H,28,32)/t20-/m1/s1
InChIKeyURQKTVMZDYLBOA-HXUWFJFHSA-N
MW566.56 g/mol
LogP4.64
Rot. Bonds10

About N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125110555) has the molecular formula C26H36BrN3O4S and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
PubChem CID125110555
Molecular FormulaC26H36BrN3O4S
Molecular Weight566.56 g/mol
Exact Mass565.16
IUPAC NameN-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H36BrN3O4S/c1-19-12-14-23(15-13-19)30(35(6,33)34)16-8-11-24(31)29(18-21-9-7-10-22(27)17-21)20(2)25(32)28-26(3,4)5/h7,9-10,12-15,17,20H,8,11,16,18H2,1-6H3,(H,28,32)/t20-/m1/s1
InChIKeyURQKTVMZDYLBOA-HXUWFJFHSA-N
XLogP4.64
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133194747
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145881
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133152021
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 133146057
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132985684
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132731645
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 133193056
N-[(3-bromophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133194691
2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145945
(2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104885
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 125092514
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145897

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (CID 125110555) is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is Cc1ccc(N(CCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is URQKTVMZDYLBOA-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36BrN3O4S/c1-19-12-14-23(15-13-19)30(35(6,33)34)16-8-11-24(31)29(18-21-9-7-10-22(27)17-21)20(2)25(32)28-26(3,4)5/h7,9-10,12-15,17,20H,8,11,16,18H2,1-6H3,(H,28,32)/t20-/m1/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 566.56 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125110555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).