cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate

C24H37ClFN3O5S — CID 68929175

IUPACcyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate
SMILESCC(C)C[C@@H](C(N)=O)N(CCCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)OCC1CCCCC1
InChIInChI=1S/C24H37ClFN3O5S/c1-17(2)14-21(23(27)30)29(24(31)34-16-18-8-4-3-5-9-18)13-7-6-12-28-35(32,33)22-11-10-19(26)15-20(22)25/h10-11,15,17-18,21,28H,3-9,12-14,16H2,1-2H3,(H2,27,30)/t21-/m0/s1
InChIKeyJBLLYIAHTCWHCV-NRFANRHFSA-N
MW534.09 g/mol
LogP4.46
Rot. Bonds13

About cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate

cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate (PubChem CID 68929175) has the molecular formula C24H37ClFN3O5S and a molecular weight of 534.09 g/mol. Its IUPAC name is cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate.

Molecular Properties

Compound Namecyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate
PubChem CID68929175
Molecular FormulaC24H37ClFN3O5S
Molecular Weight534.09 g/mol
Exact Mass533.21
IUPAC Namecyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate
SMILESCC(C)C[C@@H](C(N)=O)N(CCCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)OCC1CCCCC1
InChIInChI=1S/C24H37ClFN3O5S/c1-17(2)14-21(23(27)30)29(24(31)34-16-18-8-4-3-5-9-18)13-7-6-12-28-35(32,33)22-11-10-19(26)15-20(22)25/h10-11,15,17-18,21,28H,3-9,12-14,16H2,1-2H3,(H2,27,30)/t21-/m0/s1
InChIKeyJBLLYIAHTCWHCV-NRFANRHFSA-N
XLogP4.46
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.09
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate?
The IUPAC name of cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate (CID 68929175) is cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate.
What is the SMILES notation for cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate?
The canonical SMILES for cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate is CC(C)C[C@@H](C(N)=O)N(CCCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate?
The InChIKey is JBLLYIAHTCWHCV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H37ClFN3O5S/c1-17(2)14-21(23(27)30)29(24(31)34-16-18-8-4-3-5-9-18)13-7-6-12-28-35(32,33)22-11-10-19(26)15-20(22)25/h10-11,15,17-18,21,28H,3-9,12-14,16H2,1-2H3,(H2,27,30)/t21-/m0/s1.
What are the key properties of cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate?
cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate has a molecular weight of 534.09 g/mol, XLogP of 4.46, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate is sourced from PubChem (CID 68929175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).