(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

C30H37BrN4O4S — CID 125096913

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C30H37BrN4O4S/c1-5-23(2)32-30(37)28(20-24-12-8-6-9-13-24)34(21-25-16-18-26(31)19-17-25)29(36)22-35(40(38,39)33(3)4)27-14-10-7-11-15-27/h6-19,23,28H,5,20-22H2,1-4H3,(H,32,37)/t23-,28+/m1/s1
InChIKeyDPFOPDARIYRJAF-LXFBAYGMSA-N
MW629.62 g/mol
LogP4.62
Rot. Bonds13

About (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125096913) has the molecular formula C30H37BrN4O4S and a molecular weight of 629.62 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
PubChem CID125096913
Molecular FormulaC30H37BrN4O4S
Molecular Weight629.62 g/mol
Exact Mass628.17
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C30H37BrN4O4S/c1-5-23(2)32-30(37)28(20-24-12-8-6-9-13-24)34(21-25-16-18-26(31)19-17-25)29(36)22-35(40(38,39)33(3)4)27-14-10-7-11-15-27/h6-19,23,28H,5,20-22H2,1-4H3,(H,32,37)/t23-,28+/m1/s1
InChIKeyDPFOPDARIYRJAF-LXFBAYGMSA-N
XLogP4.62
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227956
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094146
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125107419
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108415
2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259059
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125104361
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228783
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108108
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide
CID 125085127
2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249719
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259062
2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (CID 125096913) is (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The InChIKey is DPFOPDARIYRJAF-LXFBAYGMSA-N. The full InChI is InChI=1S/C30H37BrN4O4S/c1-5-23(2)32-30(37)28(20-24-12-8-6-9-13-24)34(21-25-16-18-26(31)19-17-25)29(36)22-35(40(38,39)33(3)4)27-14-10-7-11-15-27/h6-19,23,28H,5,20-22H2,1-4H3,(H,32,37)/t23-,28+/m1/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 629.62 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125096913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).