(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C31H36FN3O6S — CID 100545321

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 100545321) has the molecular formula C31H36FN3O6S and a molecular weight of 597.71 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
• PubChem CID: 100545321
• Molecular Formula: C31H36FN3O6S
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.23
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H36FN3O6S/c1-5-22(3)33-31(37)23(4)34(19-24-8-6-21(2)7-9-24)30(36)20-35(26-12-10-25(32)11-13-26)42(38,39)27-14-15-28-29(18-27)41-17-16-40-28/h6-15,18,22-23H,5,16-17,19-20H2,1-4H3,(H,33,37)/t22-,23-/m1/s1
• InChIKey: QNVZWRXSEAZIFH-DHIUTWEWSA-N
• XLogP: 4.43
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide?

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 100545321) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide?

The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide?

The InChIKey is QNVZWRXSEAZIFH-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H36FN3O6S/c1-5-22(3)33-31(37)23(4)34(19-24-8-6-21(2)7-9-24)30(36)20-35(26-12-10-25(32)11-13-26)42(38,39)27-14-15-28-29(18-27)41-17-16-40-28/h6-15,18,22-23H,5,16-17,19-20H2,1-4H3,(H,33,37)/t22-,23-/m1/s1.

What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide?

(2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 597.71 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100545321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).