(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide

About (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 100685254) has the molecular formula C36H36Cl2FN3O6S and a molecular weight of 728.67 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name	(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
PubChem CID	100685254
Molecular Formula	C36H36Cl2FN3O6S
Molecular Weight	728.67 g/mol
Exact Mass	727.17
IUPAC Name	(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
SMILES	CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChI	InChI=1S/C36H36Cl2FN3O6S/c1-2-3-17-40-36(44)32(20-25-7-5-4-6-8-25)41(23-26-9-10-27(37)21-31(26)38)35(43)24-42(29-13-11-28(39)12-14-29)49(45,46)30-15-16-33-34(22-30)48-19-18-47-33/h4-16,21-22,32H,2-3,17-20,23-24H2,1H3,(H,40,44)/t32-/m1/s1
InChIKey	BUWSKYCRVAVVGF-JGCGQSQUSA-N
XLogP	6.66
TPSA	105.25 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.67
LogP ≤ 5	6.66
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 (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide (CID 100685254) is (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is BUWSKYCRVAVVGF-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H36Cl2FN3O6S/c1-2-3-17-40-36(44)32(20-25-7-5-4-6-8-25)41(23-26-9-10-27(37)21-31(26)38)35(43)24-42(29-13-11-28(39)12-14-29)49(45,46)30-15-16-33-34(22-30)48-19-18-47-33/h4-16,21-22,32H,2-3,17-20,23-24H2,1H3,(H,40,44)/t32-/m1/s1.

What are the key properties of (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide?

(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 728.67 g/mol, XLogP of 6.66, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100685254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).