(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

C29H34BrN3O4S — CID 125108188

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H34BrN3O4S/c1-4-22(2)31-29(35)27(19-23-12-7-5-8-13-23)32(20-24-14-11-15-25(30)18-24)28(34)21-33(38(3,36)37)26-16-9-6-10-17-26/h5-18,22,27H,4,19-21H2,1-3H3,(H,31,35)/t22-,27-/m0/s1
InChIKeyOOVKPCNPIUGMOB-CUNXSJBXSA-N
MW600.58 g/mol
LogP4.77
Rot. Bonds12

About (2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125108188) has the molecular formula C29H34BrN3O4S and a molecular weight of 600.58 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
PubChem CID125108188
Molecular FormulaC29H34BrN3O4S
Molecular Weight600.58 g/mol
Exact Mass599.15
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H34BrN3O4S/c1-4-22(2)31-29(35)27(19-23-12-7-5-8-13-23)32(20-24-14-11-15-25(30)18-24)28(34)21-33(38(3,36)37)26-16-9-6-10-17-26/h5-18,22,27H,4,19-21H2,1-3H3,(H,31,35)/t22-,27-/m0/s1
InChIKeyOOVKPCNPIUGMOB-CUNXSJBXSA-N
XLogP4.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125092035
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228614
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125110290
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125099499
(2S)-2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125110734
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125106838
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133227509
(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125094825
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133219573
(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125094108
(2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112336
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 125108188) is (2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The InChIKey is OOVKPCNPIUGMOB-CUNXSJBXSA-N. The full InChI is InChI=1S/C29H34BrN3O4S/c1-4-22(2)31-29(35)27(19-23-12-7-5-8-13-23)32(20-24-14-11-15-25(30)18-24)28(34)21-33(38(3,36)37)26-16-9-6-10-17-26/h5-18,22,27H,4,19-21H2,1-3H3,(H,31,35)/t22-,27-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 600.58 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125108188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).