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

C23H35ClFN3O5S — CID 68928735

IUPACcyclopentylmethyl 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)OCC1CCCC1
InChIInChI=1S/C23H35ClFN3O5S/c1-16(2)13-20(22(26)29)28(23(30)33-15-17-7-3-4-8-17)12-6-5-11-27-34(31,32)21-10-9-18(25)14-19(21)24/h9-10,14,16-17,20,27H,3-8,11-13,15H2,1-2H3,(H2,26,29)/t20-/m0/s1
InChIKeyRAPLLMOEXUTSKG-FQEVSTJZSA-N
MW520.07 g/mol
LogP4.07
Rot. Bonds13

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

cyclopentylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate (PubChem CID 68928735) has the molecular formula C23H35ClFN3O5S and a molecular weight of 520.07 g/mol. Its IUPAC name is cyclopentylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate.

Molecular Properties

Compound Namecyclopentylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate
PubChem CID68928735
Molecular FormulaC23H35ClFN3O5S
Molecular Weight520.07 g/mol
Exact Mass519.20
IUPAC Namecyclopentylmethyl 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)OCC1CCCC1
InChIInChI=1S/C23H35ClFN3O5S/c1-16(2)13-20(22(26)29)28(23(30)33-15-17-7-3-4-8-17)12-6-5-11-27-34(31,32)21-10-9-18(25)14-19(21)24/h9-10,14,16-17,20,27H,3-8,11-13,15H2,1-2H3,(H2,26,29)/t20-/m0/s1
InChIKeyRAPLLMOEXUTSKG-FQEVSTJZSA-N
XLogP4.07
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.07
LogP ≤ 54.07
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 cyclopentylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate?
The IUPAC name of cyclopentylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate (CID 68928735) is cyclopentylmethyl 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 cyclopentylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate?
The canonical SMILES for cyclopentylmethyl 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)OCC1CCCC1.
What is the InChIKey of cyclopentylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate?
The InChIKey is RAPLLMOEXUTSKG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H35ClFN3O5S/c1-16(2)13-20(22(26)29)28(23(30)33-15-17-7-3-4-8-17)12-6-5-11-27-34(31,32)21-10-9-18(25)14-19(21)24/h9-10,14,16-17,20,27H,3-8,11-13,15H2,1-2H3,(H2,26,29)/t20-/m0/s1.
What are the key properties of cyclopentylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate?
cyclopentylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate has a molecular weight of 520.07 g/mol, XLogP of 4.07, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl]carbamate is sourced from PubChem (CID 68928735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).