(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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Related Compounds

(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(3-cyclopropylpropanoylamino)-4-methylpentanamide
CID 11576514
(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide
CID 69441446
N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide
CID 143425510
cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate
CID 163484743
(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide
CID 69442024
[(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
CID 68839709
2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 11512909
(2S)-2-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexylpropanamide
CID 69438653
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149
2-chloro-N-[3-(ethylsulfonylamino)propyl]-4-fluorobenzenesulfonamide
CID 49459653
(2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide
CID 68928724
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoic acid;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]propyl]carbamate;2-chloro-4-fluorobenzenesulfonyl chloride;N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 161098388

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).