(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide

C26H41ClFN3O4S — CID 69441446

IUPAC(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)CCCCC1CCCCC1
InChIInChI=1S/C26H41ClFN3O4S/c1-19(2)17-23(26(29)33)31(25(32)12-7-6-11-20-9-4-3-5-10-20)16-8-15-30-36(34,35)24-14-13-21(28)18-22(24)27/h13-14,18-20,23,30H,3-12,15-17H2,1-2H3,(H2,29,33)/t23-/m0/s1
InChIKeyURCJEYCUSVSBEK-QHCPKHFHSA-N
MW546.15 g/mol
LogP5.02
Rot. Bonds15

About (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide

(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide (PubChem CID 69441446) has the molecular formula C26H41ClFN3O4S and a molecular weight of 546.15 g/mol. Its IUPAC name is (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide
PubChem CID69441446
Molecular FormulaC26H41ClFN3O4S
Molecular Weight546.15 g/mol
Exact Mass545.25
IUPAC Name(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)CCCCC1CCCCC1
InChIInChI=1S/C26H41ClFN3O4S/c1-19(2)17-23(26(29)33)31(25(32)12-7-6-11-20-9-4-3-5-10-20)16-8-15-30-36(34,35)24-14-13-21(28)18-22(24)27/h13-14,18-20,23,30H,3-12,15-17H2,1-2H3,(H2,29,33)/t23-/m0/s1
InChIKeyURCJEYCUSVSBEK-QHCPKHFHSA-N
XLogP5.02
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.15
LogP ≤ 55.02
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-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide (CID 69441446) is (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)CCCCC1CCCCC1.
What is the InChIKey of (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide?
The InChIKey is URCJEYCUSVSBEK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H41ClFN3O4S/c1-19(2)17-23(26(29)33)31(25(32)12-7-6-11-20-9-4-3-5-10-20)16-8-15-30-36(34,35)24-14-13-21(28)18-22(24)27/h13-14,18-20,23,30H,3-12,15-17H2,1-2H3,(H2,29,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide?
(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide has a molecular weight of 546.15 g/mol, XLogP of 5.02, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide is sourced from PubChem (CID 69441446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).