(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide

C26H41ClFN3O4S — CID 11526778

IUPAC(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CCCCC1CCCCC1)C(=O)NCCCNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C26H41ClFN3O4S/c1-19(2)17-23(31-25(32)12-7-6-11-20-9-4-3-5-10-20)26(33)29-15-8-16-30-36(34,35)24-14-13-21(28)18-22(24)27/h13-14,18-20,23,30H,3-12,15-17H2,1-2H3,(H,29,33)(H,31,32)/t23-/m0/s1
InChIKeyLXKKQNVYLUUAKE-QHCPKHFHSA-N
MW546.15 g/mol
LogP4.94
Rot. Bonds15

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

(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide (PubChem CID 11526778) has the molecular formula C26H41ClFN3O4S and a molecular weight of 546.15 g/mol. Its IUPAC name is (2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide
PubChem CID11526778
Molecular FormulaC26H41ClFN3O4S
Molecular Weight546.15 g/mol
Exact Mass545.25
IUPAC Name(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CCCCC1CCCCC1)C(=O)NCCCNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C26H41ClFN3O4S/c1-19(2)17-23(31-25(32)12-7-6-11-20-9-4-3-5-10-20)26(33)29-15-8-16-30-36(34,35)24-14-13-21(28)18-22(24)27/h13-14,18-20,23,30H,3-12,15-17H2,1-2H3,(H,29,33)(H,31,32)/t23-/m0/s1
InChIKeyLXKKQNVYLUUAKE-QHCPKHFHSA-N
XLogP4.94
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.15
LogP ≤ 54.94
H-Bond Donors ≤ 53
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)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide?
The IUPAC name of (2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide (CID 11526778) is (2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide?
The canonical SMILES for (2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide is CC(C)C[C@H](NC(=O)CCCCC1CCCCC1)C(=O)NCCCNS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of (2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide?
The InChIKey is LXKKQNVYLUUAKE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H41ClFN3O4S/c1-19(2)17-23(31-25(32)12-7-6-11-20-9-4-3-5-10-20)26(33)29-15-8-16-30-36(34,35)24-14-13-21(28)18-22(24)27/h13-14,18-20,23,30H,3-12,15-17H2,1-2H3,(H,29,33)(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide?
(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide has a molecular weight of 546.15 g/mol, XLogP of 4.94, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide is sourced from PubChem (CID 11526778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).