4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C32H39N3O7S — CID 125067598

About 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125067598) has the molecular formula C32H39N3O7S and a molecular weight of 609.75 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125067598
• Molecular Formula: C32H39N3O7S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.25
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C32H39N3O7S/c1-23(2)33-32(37)28(19-24-10-6-5-7-11-24)34(21-25-12-8-13-27(18-25)40-3)31(36)14-9-17-35(43(4,38)39)26-15-16-29-30(20-26)42-22-41-29/h5-8,10-13,15-16,18,20,23,28H,9,14,17,19,21-22H2,1-4H3,(H,33,37)/t28-/m1/s1
• InChIKey: JNASINDJKYGHKZ-MUUNZHRXSA-N
• XLogP: 4.13
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125067598) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1cccc(CN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1.

What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is JNASINDJKYGHKZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H39N3O7S/c1-23(2)33-32(37)28(19-24-10-6-5-7-11-24)34(21-25-12-8-13-27(18-25)40-3)31(36)14-9-17-35(43(4,38)39)26-15-16-29-30(20-26)42-22-41-29/h5-8,10-13,15-16,18,20,23,28H,9,14,17,19,21-22H2,1-4H3,(H,33,37)/t28-/m1/s1.

What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 609.75 g/mol, XLogP of 4.13, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125067598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).