N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide

About N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide

N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide (PubChem CID 100671025) has the molecular formula C33H40BrN3O6S and a molecular weight of 686.67 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide.

Molecular Properties

Compound Name	N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
PubChem CID	100671025
Molecular Formula	C33H40BrN3O6S
Molecular Weight	686.67 g/mol
Exact Mass	685.18
IUPAC Name	N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
SMILES	CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChI	InChI=1S/C33H40BrN3O6S/c1-3-4-17-35-33(39)29(22-25-10-6-5-7-11-25)36(24-26-12-8-13-27(34)21-26)32(38)14-9-18-37(44(2,40)41)28-15-16-30-31(23-28)43-20-19-42-30/h5-8,10-13,15-16,21,23,29H,3-4,9,14,17-20,22,24H2,1-2H3,(H,35,39)/t29-/m0/s1
InChIKey	IEGDWWSINWWUOR-LJAQVGFWSA-N
XLogP	5.32
TPSA	105.25 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	15
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.67
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide (CID 100671025) is N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide.

What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide?

The InChIKey is IEGDWWSINWWUOR-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H40BrN3O6S/c1-3-4-17-35-33(39)29(22-25-10-6-5-7-11-25)36(24-26-12-8-13-27(34)21-26)32(38)14-9-18-37(44(2,40)41)28-15-16-30-31(23-28)43-20-19-42-30/h5-8,10-13,15-16,21,23,29H,3-4,9,14,17-20,22,24H2,1-2H3,(H,35,39)/t29-/m0/s1.

What are the key properties of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide?

N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide has a molecular weight of 686.67 g/mol, XLogP of 5.32, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide is sourced from PubChem (CID 100671025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).