(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide

C25H32Cl2FN3O4S — CID 68928823

IUPAC(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CCCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C25H32Cl2FN3O4S/c1-17(2)15-22(25(29)33)31(24(32)12-9-18-7-3-4-8-20(18)26)14-6-5-13-30-36(34,35)23-11-10-19(28)16-21(23)27/h3-4,7-8,10-11,16-17,22,30H,5-6,9,12-15H2,1-2H3,(H2,29,33)/t22-/m0/s1
InChIKeyFPKPLEHCQFGLBE-QFIPXVFZSA-N
MW560.52 g/mol
LogP4.55
Rot. Bonds14

About (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide

(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide (PubChem CID 68928823) has the molecular formula C25H32Cl2FN3O4S and a molecular weight of 560.52 g/mol. Its IUPAC name is (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide
PubChem CID68928823
Molecular FormulaC25H32Cl2FN3O4S
Molecular Weight560.52 g/mol
Exact Mass559.15
IUPAC Name(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CCCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C25H32Cl2FN3O4S/c1-17(2)15-22(25(29)33)31(24(32)12-9-18-7-3-4-8-20(18)26)14-6-5-13-30-36(34,35)23-11-10-19(28)16-21(23)27/h3-4,7-8,10-11,16-17,22,30H,5-6,9,12-15H2,1-2H3,(H2,29,33)/t22-/m0/s1
InChIKeyFPKPLEHCQFGLBE-QFIPXVFZSA-N
XLogP4.55
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide (CID 68928823) is (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CCCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)CCc1ccccc1Cl.
What is the InChIKey of (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide?
The InChIKey is FPKPLEHCQFGLBE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32Cl2FN3O4S/c1-17(2)15-22(25(29)33)31(24(32)12-9-18-7-3-4-8-20(18)26)14-6-5-13-30-36(34,35)23-11-10-19(28)16-21(23)27/h3-4,7-8,10-11,16-17,22,30H,5-6,9,12-15H2,1-2H3,(H2,29,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide?
(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide has a molecular weight of 560.52 g/mol, XLogP of 4.55, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 68928823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).