4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C34H40ClN3O6S — CID 125083561

About 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 125083561) has the molecular formula C34H40ClN3O6S and a molecular weight of 654.23 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 125083561
• Molecular Formula: C34H40ClN3O6S
• Molecular Weight: 654.23 g/mol
• Exact Mass: 653.23
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H40ClN3O6S/c1-45(41,42)38(28-18-19-31-32(22-28)44-24-43-31)20-10-17-33(39)37(23-26-13-8-9-16-29(26)35)30(21-25-11-4-2-5-12-25)34(40)36-27-14-6-3-7-15-27/h2,4-5,8-9,11-13,16,18-19,22,27,30H,3,6-7,10,14-15,17,20-21,23-24H2,1H3,(H,36,40)/t30-/m1/s1
• InChIKey: QFQVVRLSKJJOQW-SSEXGKCCSA-N
• XLogP: 5.70
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.23
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 125083561) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2.

What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is QFQVVRLSKJJOQW-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H40ClN3O6S/c1-45(41,42)38(28-18-19-31-32(22-28)44-24-43-31)20-10-17-33(39)37(23-26-13-8-9-16-29(26)35)30(21-25-11-4-2-5-12-25)34(40)36-27-14-6-3-7-15-27/h2,4-5,8-9,11-13,16,18-19,22,27,30H,3,6-7,10,14-15,17,20-21,23-24H2,1H3,(H,36,40)/t30-/m1/s1.

What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 654.23 g/mol, XLogP of 5.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 125083561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).