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

C32H40BrN3O5S — CID 133259249

IUPACN-[(4-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(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C32H40BrN3O5S/c1-5-24(2)34-32(38)30(22-25-10-7-6-8-11-25)35(23-26-13-15-27(33)16-14-26)31(37)12-9-21-36(42(4,39)40)28-17-19-29(41-3)20-18-28/h6-8,10-11,13-20,24,30H,5,9,12,21-23H2,1-4H3,(H,34,38)
InChIKeyRGAKNVAOLRXTMM-UHFFFAOYSA-N
MW658.66 g/mol
LogP5.56
Rot. Bonds15

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

N-[(4-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133259249) has the molecular formula C32H40BrN3O5S and a molecular weight of 658.66 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID133259249
Molecular FormulaC32H40BrN3O5S
Molecular Weight658.66 g/mol
Exact Mass657.19
IUPAC NameN-[(4-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(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C32H40BrN3O5S/c1-5-24(2)34-32(38)30(22-25-10-7-6-8-11-25)35(23-26-13-15-27(33)16-14-26)31(37)12-9-21-36(42(4,39)40)28-17-19-29(41-3)20-18-28/h6-8,10-11,13-20,24,30H,5,9,12,21-23H2,1-4H3,(H,34,38)
InChIKeyRGAKNVAOLRXTMM-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-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133228718
N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125095692
N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125097647
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 133227034
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125091898
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125084524
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-[(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-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133254821
N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 125112380
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-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 125102709

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (CID 133259249) is N-[(4-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-[(4-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(4-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(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is RGAKNVAOLRXTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN3O5S/c1-5-24(2)34-32(38)30(22-25-10-7-6-8-11-25)35(23-26-13-15-27(33)16-14-26)31(37)12-9-21-36(42(4,39)40)28-17-19-29(41-3)20-18-28/h6-8,10-11,13-20,24,30H,5,9,12,21-23H2,1-4H3,(H,34,38).
What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
N-[(4-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-[(4-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133259249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).