N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide

C32H40BrN3O5S — CID 133228718

IUPACN-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C32H40BrN3O5S/c1-5-24(2)34-32(38)30(22-25-11-7-6-8-12-25)35(23-26-13-9-14-27(33)21-26)31(37)15-10-20-36(42(4,39)40)28-16-18-29(41-3)19-17-28/h6-9,11-14,16-19,21,24,30H,5,10,15,20,22-23H2,1-4H3,(H,34,38)
InChIKeyOKRWUKPHTKRZSW-UHFFFAOYSA-N
MW658.66 g/mol
LogP5.56
Rot. Bonds15

About N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide

N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133228718) has the molecular formula C32H40BrN3O5S and a molecular weight of 658.66 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID133228718
Molecular FormulaC32H40BrN3O5S
Molecular Weight658.66 g/mol
Exact Mass657.19
IUPAC NameN-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C32H40BrN3O5S/c1-5-24(2)34-32(38)30(22-25-11-7-6-8-12-25)35(23-26-13-9-14-27(33)21-26)31(37)15-10-20-36(42(4,39)40)28-16-18-29(41-3)19-17-28/h6-9,11-14,16-19,21,24,30H,5,10,15,20,22-23H2,1-4H3,(H,34,38)
InChIKeyOKRWUKPHTKRZSW-UHFFFAOYSA-N
XLogP5.56
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125107030
N-[(4-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133259249
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125112835
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125109871
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125106988
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100522787
N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 125100382
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133228643
N-[(3-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133253097
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 133227034
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133227703
N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125102987

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (CID 133228718) is N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is OKRWUKPHTKRZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN3O5S/c1-5-24(2)34-32(38)30(22-25-11-7-6-8-12-25)35(23-26-13-9-14-27(33)21-26)31(37)15-10-20-36(42(4,39)40)28-16-18-29(41-3)19-17-28/h6-9,11-14,16-19,21,24,30H,5,10,15,20,22-23H2,1-4H3,(H,34,38).
What are the key properties of N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 658.66 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133228718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).