N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide

C29H39N3O6S — CID 132628151

About N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide

N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 132628151) has the molecular formula C29H39N3O6S and a molecular weight of 557.71 g/mol. Its IUPAC name is N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 132628151
• Molecular Formula: C29H39N3O6S
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.26
• IUPAC Name: N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide
• SMILES: Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C29H39N3O6S/c1-21-8-6-9-23(18-21)20-31(22(2)29(34)30-24-10-4-5-11-24)28(33)12-7-15-32(39(3,35)36)25-13-14-26-27(19-25)38-17-16-37-26/h6,8-9,13-14,18-19,22,24H,4-5,7,10-12,15-17,20H2,1-3H3,(H,30,34)
• InChIKey: DKTKVWBUGWYEHT-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide?

The IUPAC name of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide (CID 132628151) is N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide.

What is the SMILES notation for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide?

The canonical SMILES for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide is Cc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)c1.

What is the InChIKey of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide?

The InChIKey is DKTKVWBUGWYEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6S/c1-21-8-6-9-23(18-21)20-31(22(2)29(34)30-24-10-4-5-11-24)28(33)12-7-15-32(39(3,35)36)25-13-14-26-27(19-25)38-17-16-37-26/h6,8-9,13-14,18-19,22,24H,4-5,7,10-12,15-17,20H2,1-3H3,(H,30,34).

What are the key properties of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide?

N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 557.71 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132628151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).